1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone

C237H274N50O16 — CID 157349129

IUPAC1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone
SMILESCC(=O)N1CCC(n2cnc3ccc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.CC(=O)N1CCC(n2cnc3cnc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.CN1CCN(C(=O)Cn2ccc3cnc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.CN1CCN(C(=O)Cn2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.CNC(=O)Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21.O=C(Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCCC1.OC(CNc1cc(-c2ccc3ncn(C4CCCC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(CNc1cc(-c2ccc3ncn(C4CCCCC4)c3c2)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C31H36N6O3.C31H36N6O2.C30H36N8O2.C30H35N7O2.C30H34N6O3.C30H35N5O.C29H33N5O.C26H29N7O2/c1-34-13-15-36(16-14-34)29(39)21-37-12-10-25-18-32-30(33-31(25)37)24-7-4-8-28(17-24)40-22-27(38)20-35-11-9-23-5-2-3-6-26(23)19-35;1-22(38)36-14-10-27(11-15-36)37-21-34-29-7-6-24(16-30(29)37)25-8-12-32-31(17-25)33-18-28(39)20-35-13-9-23-4-2-3-5-26(23)19-35;1-35-12-14-37(15-13-35)28(40)21-38-11-8-24-17-33-29(34-30(24)38)23-6-9-31-27(16-23)32-18-26(39)20-36-10-7-22-4-2-3-5-25(22)19-36;38-26(20-35-14-9-22-6-2-3-7-25(22)19-35)18-32-27-16-23(8-11-31-27)29-33-17-24-10-15-37(30(24)34-29)21-28(39)36-12-4-1-5-13-36;1-21(37)35-13-10-25(11-14-35)36-20-32-28-16-31-29(33-30(28)36)23-7-4-8-27(15-23)39-19-26(38)18-34-12-9-22-5-2-3-6-24(22)17-34;36-27(20-34-15-13-22-6-4-5-7-25(22)19-34)18-32-30-17-24(12-14-31-30)23-10-11-28-29(16-23)35(21-33-28)26-8-2-1-3-9-26;35-26(19-33-14-12-21-5-1-2-6-24(21)18-33)17-31-29-16-23(11-13-30-29)22-9-10-27-28(15-22)34(20-32-27)25-7-3-4-8-25;1-27-24(35)17-33-11-8-20-13-30-25(31-26(20)33)19-6-9-28-23(12-19)29-14-22(34)16-32-10-7-18-4-2-3-5-21(18)15-32/h2-8,10,12,17-18,27,38H,9,11,13-16,19-22H2,1H3;2-8,12,16-17,21,27-28,39H,9-11,13-15,18-20H2,1H3,(H,32,33);2-6,8-9,11,16-17,26,39H,7,10,12-15,18-21H2,1H3,(H,31,32);2-3,6-8,10-11,15-17,26,38H,1,4-5,9,12-14,18-21H2,(H,31,32);2-8,15-16,20,25-26,38H,9-14,17-19H2,1H3;4-7,10-12,14,16-17,21,26-27,36H,1-3,8-9,13,15,18-20H2,(H,31,32);1-2,5-6,9-11,13,15-16,20,25-26,35H,3-4,7-8,12,14,17-19H2,(H,30,31);2-6,8-9,11-13,22,34H,7,10,14-17H2,1H3,(H,27,35)(H,28,29)
InChIKeyBHHZQGWLYAHSIN-UHFFFAOYSA-N
MW4079.13 g/mol
LogP28.24
Rot. Bonds60

About 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone

1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone (PubChem CID 157349129) has the molecular formula C237H274N50O16 and a molecular weight of 4079.13 g/mol. Its IUPAC name is 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone
PubChem CID157349129
Molecular FormulaC237H274N50O16
Molecular Weight4079.13 g/mol
Exact Mass4076.22
IUPAC Name1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone
SMILESCC(=O)N1CCC(n2cnc3ccc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.CC(=O)N1CCC(n2cnc3cnc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.CN1CCN(C(=O)Cn2ccc3cnc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.CN1CCN(C(=O)Cn2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.CNC(=O)Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21.O=C(Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCCC1.OC(CNc1cc(-c2ccc3ncn(C4CCCC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(CNc1cc(-c2ccc3ncn(C4CCCCC4)c3c2)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C31H36N6O3.C31H36N6O2.C30H36N8O2.C30H35N7O2.C30H34N6O3.C30H35N5O.C29H33N5O.C26H29N7O2/c1-34-13-15-36(16-14-34)29(39)21-37-12-10-25-18-32-30(33-31(25)37)24-7-4-8-28(17-24)40-22-27(38)20-35-11-9-23-5-2-3-6-26(23)19-35;1-22(38)36-14-10-27(11-15-36)37-21-34-29-7-6-24(16-30(29)37)25-8-12-32-31(17-25)33-18-28(39)20-35-13-9-23-4-2-3-5-26(23)19-35;1-35-12-14-37(15-13-35)28(40)21-38-11-8-24-17-33-29(34-30(24)38)23-6-9-31-27(16-23)32-18-26(39)20-36-10-7-22-4-2-3-5-25(22)19-36;38-26(20-35-14-9-22-6-2-3-7-25(22)19-35)18-32-27-16-23(8-11-31-27)29-33-17-24-10-15-37(30(24)34-29)21-28(39)36-12-4-1-5-13-36;1-21(37)35-13-10-25(11-14-35)36-20-32-28-16-31-29(33-30(28)36)23-7-4-8-27(15-23)39-19-26(38)18-34-12-9-22-5-2-3-6-24(22)17-34;36-27(20-34-15-13-22-6-4-5-7-25(22)19-34)18-32-30-17-24(12-14-31-30)23-10-11-28-29(16-23)35(21-33-28)26-8-2-1-3-9-26;35-26(19-33-14-12-21-5-1-2-6-24(21)18-33)17-31-29-16-23(11-13-30-29)22-9-10-27-28(15-22)34(20-32-27)25-7-3-4-8-25;1-27-24(35)17-33-11-8-20-13-30-25(31-26(20)33)19-6-9-28-23(12-19)29-14-22(34)16-32-10-7-18-4-2-3-5-21(18)15-32/h2-8,10,12,17-18,27,38H,9,11,13-16,19-22H2,1H3;2-8,12,16-17,21,27-28,39H,9-11,13-15,18-20H2,1H3,(H,32,33);2-6,8-9,11,16-17,26,39H,7,10,12-15,18-21H2,1H3,(H,31,32);2-3,6-8,10-11,15-17,26,38H,1,4-5,9,12-14,18-21H2,(H,31,32);2-8,15-16,20,25-26,38H,9-14,17-19H2,1H3;4-7,10-12,14,16-17,21,26-27,36H,1-3,8-9,13,15,18-20H2,(H,31,32);1-2,5-6,9-11,13,15-16,20,25-26,35H,3-4,7-8,12,14,17-19H2,(H,30,31);2-6,8-9,11-13,22,34H,7,10,14-17H2,1H3,(H,27,35)(H,28,29)
InChIKeyBHHZQGWLYAHSIN-UHFFFAOYSA-N
XLogP28.24
TPSA712.77 Ų
H-Bond Donors15
H-Bond Acceptors60
Rotatable Bonds60
Heavy Atoms303
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004079.13
LogP ≤ 528.24
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1060

Analyze 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone (CID 157349129) is 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone is CC(=O)N1CCC(n2cnc3ccc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.CC(=O)N1CCC(n2cnc3cnc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.CN1CCN(C(=O)Cn2ccc3cnc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.CN1CCN(C(=O)Cn2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.CNC(=O)Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21.O=C(Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCCC1.OC(CNc1cc(-c2ccc3ncn(C4CCCC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(CNc1cc(-c2ccc3ncn(C4CCCCC4)c3c2)ccn1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone?
The InChIKey is BHHZQGWLYAHSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3.C31H36N6O2.C30H36N8O2.C30H35N7O2.C30H34N6O3.C30H35N5O.C29H33N5O.C26H29N7O2/c1-34-13-15-36(16-14-34)29(39)21-37-12-10-25-18-32-30(33-31(25)37)24-7-4-8-28(17-24)40-22-27(38)20-35-11-9-23-5-2-3-6-26(23)19-35;1-22(38)36-14-10-27(11-15-36)37-21-34-29-7-6-24(16-30(29)37)25-8-12-32-31(17-25)33-18-28(39)20-35-13-9-23-4-2-3-5-26(23)19-35;1-35-12-14-37(15-13-35)28(40)21-38-11-8-24-17-33-29(34-30(24)38)23-6-9-31-27(16-23)32-18-26(39)20-36-10-7-22-4-2-3-5-25(22)19-36;38-26(20-35-14-9-22-6-2-3-7-25(22)19-35)18-32-27-16-23(8-11-31-27)29-33-17-24-10-15-37(30(24)34-29)21-28(39)36-12-4-1-5-13-36;1-21(37)35-13-10-25(11-14-35)36-20-32-28-16-31-29(33-30(28)36)23-7-4-8-27(15-23)39-19-26(38)18-34-12-9-22-5-2-3-6-24(22)17-34;36-27(20-34-15-13-22-6-4-5-7-25(22)19-34)18-32-30-17-24(12-14-31-30)23-10-11-28-29(16-23)35(21-33-28)26-8-2-1-3-9-26;35-26(19-33-14-12-21-5-1-2-6-24(21)18-33)17-31-29-16-23(11-13-30-29)22-9-10-27-28(15-22)34(20-32-27)25-7-3-4-8-25;1-27-24(35)17-33-11-8-20-13-30-25(31-26(20)33)19-6-9-28-23(12-19)29-14-22(34)16-32-10-7-18-4-2-3-5-21(18)15-32/h2-8,10,12,17-18,27,38H,9,11,13-16,19-22H2,1H3;2-8,12,16-17,21,27-28,39H,9-11,13-15,18-20H2,1H3,(H,32,33);2-6,8-9,11,16-17,26,39H,7,10,12-15,18-21H2,1H3,(H,31,32);2-3,6-8,10-11,15-17,26,38H,1,4-5,9,12-14,18-21H2,(H,31,32);2-8,15-16,20,25-26,38H,9-14,17-19H2,1H3;4-7,10-12,14,16-17,21,26-27,36H,1-3,8-9,13,15,18-20H2,(H,31,32);1-2,5-6,9-11,13,15-16,20,25-26,35H,3-4,7-8,12,14,17-19H2,(H,30,31);2-6,8-9,11-13,22,34H,7,10,14-17H2,1H3,(H,27,35)(H,28,29).
What are the key properties of 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone?
1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone has a molecular weight of 4079.13 g/mol, XLogP of 28.24, 60 rotatable bonds, 15 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-cyclohexylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclopentylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]purin-9-yl]piperidin-1-yl]ethanone;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-[6-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 157349129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).