[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone

C189H210N50O8S7 — CID 158490171

IUPAC[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone
SMILESCC(C)(C)NCC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CCN(CC)CC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CN(C)CC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CN1CCN(CC2(C(=O)N3CC=C(c4cc5c(Nc6ccc7ncsc7c6)ncnc5[nH]4)CC3)CC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCC(O)C2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCCC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCCCC2)CC1
InChIInChI=1S/C28H32N8OS.C28H31N7OS.C27H29N7O2S.C27H29N7OS.2C27H31N7OS.C25H27N7OS/c1-34-10-12-35(13-11-34)16-28(6-7-28)27(37)36-8-4-19(5-9-36)23-15-21-25(29-17-30-26(21)33-23)32-20-2-3-22-24(14-20)38-18-31-22;36-27(28(8-9-28)16-34-10-2-1-3-11-34)35-12-6-19(7-13-35)23-15-21-25(29-17-30-26(21)33-23)32-20-4-5-22-24(14-20)37-18-31-22;35-19-5-8-33(13-19)14-27(6-7-27)26(36)34-9-3-17(4-10-34)22-12-20-24(28-15-29-25(20)32-22)31-18-1-2-21-23(11-18)37-16-30-21;35-26(27(7-8-27)15-33-9-1-2-10-33)34-11-5-18(6-12-34)22-14-20-24(28-16-29-25(20)32-22)31-19-3-4-21-23(13-19)36-17-30-21;1-26(2,3)31-14-27(8-9-27)25(35)34-10-6-17(7-11-34)21-13-19-23(28-15-29-24(19)33-21)32-18-4-5-20-22(12-18)36-16-30-20;1-3-33(4-2)15-27(9-10-27)26(35)34-11-7-18(8-12-34)22-14-20-24(28-16-29-25(20)32-22)31-19-5-6-21-23(13-19)36-17-30-21;1-31(2)13-25(7-8-25)24(33)32-9-5-16(6-10-32)20-12-18-22(26-14-27-23(18)30-20)29-17-3-4-19-21(11-17)34-15-28-19/h2-4,14-15,17-18H,5-13,16H2,1H3,(H2,29,30,32,33);4-6,14-15,17-18H,1-3,7-13,16H2,(H2,29,30,32,33);1-3,11-12,15-16,19,35H,4-10,13-14H2,(H2,28,29,31,32);3-5,13-14,16-17H,1-2,6-12,15H2,(H2,28,29,31,32);4-6,12-13,15-16,31H,7-11,14H2,1-3H3,(H2,28,29,32,33);5-7,13-14,16-17H,3-4,8-12,15H2,1-2H3,(H2,28,29,31,32);3-5,11-12,14-15H,6-10,13H2,1-2H3,(H2,26,27,29,30)
InChIKeyHIPHANIFYRIDPR-UHFFFAOYSA-N
MW3534.57 g/mol
LogP32.14
Rot. Bonds44

About [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone

[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone (PubChem CID 158490171) has the molecular formula C189H210N50O8S7 and a molecular weight of 3534.57 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone
PubChem CID158490171
Molecular FormulaC189H210N50O8S7
Molecular Weight3534.57 g/mol
Exact Mass3531.56
IUPAC Name[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone
SMILESCC(C)(C)NCC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CCN(CC)CC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CN(C)CC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CN1CCN(CC2(C(=O)N3CC=C(c4cc5c(Nc6ccc7ncsc7c6)ncnc5[nH]4)CC3)CC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCC(O)C2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCCC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCCCC2)CC1
InChIInChI=1S/C28H32N8OS.C28H31N7OS.C27H29N7O2S.C27H29N7OS.2C27H31N7OS.C25H27N7OS/c1-34-10-12-35(13-11-34)16-28(6-7-28)27(37)36-8-4-19(5-9-36)23-15-21-25(29-17-30-26(21)33-23)32-20-2-3-22-24(14-20)38-18-31-22;36-27(28(8-9-28)16-34-10-2-1-3-11-34)35-12-6-19(7-13-35)23-15-21-25(29-17-30-26(21)33-23)32-20-4-5-22-24(14-20)37-18-31-22;35-19-5-8-33(13-19)14-27(6-7-27)26(36)34-9-3-17(4-10-34)22-12-20-24(28-15-29-25(20)32-22)31-18-1-2-21-23(11-18)37-16-30-21;35-26(27(7-8-27)15-33-9-1-2-10-33)34-11-5-18(6-12-34)22-14-20-24(28-16-29-25(20)32-22)31-19-3-4-21-23(13-19)36-17-30-21;1-26(2,3)31-14-27(8-9-27)25(35)34-10-6-17(7-11-34)21-13-19-23(28-15-29-24(19)33-21)32-18-4-5-20-22(12-18)36-16-30-20;1-3-33(4-2)15-27(9-10-27)26(35)34-11-7-18(8-12-34)22-14-20-24(28-16-29-25(20)32-22)31-19-5-6-21-23(13-19)36-17-30-21;1-31(2)13-25(7-8-25)24(33)32-9-5-16(6-10-32)20-12-18-22(26-14-27-23(18)30-20)29-17-3-4-19-21(11-17)34-15-28-19/h2-4,14-15,17-18H,5-13,16H2,1H3,(H2,29,30,32,33);4-6,14-15,17-18H,1-3,7-13,16H2,(H2,29,30,32,33);1-3,11-12,15-16,19,35H,4-10,13-14H2,(H2,28,29,31,32);3-5,13-14,16-17H,1-2,6-12,15H2,(H2,28,29,31,32);4-6,12-13,15-16,31H,7-11,14H2,1-3H3,(H2,28,29,32,33);5-7,13-14,16-17H,3-4,8-12,15H2,1-2H3,(H2,28,29,31,32);3-5,11-12,14-15H,6-10,13H2,1-2H3,(H2,26,27,29,30)
InChIKeyHIPHANIFYRIDPR-UHFFFAOYSA-N
XLogP32.14
TPSA662.54 Ų
H-Bond Donors16
H-Bond Acceptors51
Rotatable Bonds44
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003534.57
LogP ≤ 532.14
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1051

Analyze [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone?
The IUPAC name of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone (CID 158490171) is [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone?
The canonical SMILES for [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone is CC(C)(C)NCC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CCN(CC)CC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CN(C)CC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CN1CCN(CC2(C(=O)N3CC=C(c4cc5c(Nc6ccc7ncsc7c6)ncnc5[nH]4)CC3)CC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCC(O)C2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCCC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCCCC2)CC1.
What is the InChIKey of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone?
The InChIKey is HIPHANIFYRIDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8OS.C28H31N7OS.C27H29N7O2S.C27H29N7OS.2C27H31N7OS.C25H27N7OS/c1-34-10-12-35(13-11-34)16-28(6-7-28)27(37)36-8-4-19(5-9-36)23-15-21-25(29-17-30-26(21)33-23)32-20-2-3-22-24(14-20)38-18-31-22;36-27(28(8-9-28)16-34-10-2-1-3-11-34)35-12-6-19(7-13-35)23-15-21-25(29-17-30-26(21)33-23)32-20-4-5-22-24(14-20)37-18-31-22;35-19-5-8-33(13-19)14-27(6-7-27)26(36)34-9-3-17(4-10-34)22-12-20-24(28-15-29-25(20)32-22)31-18-1-2-21-23(11-18)37-16-30-21;35-26(27(7-8-27)15-33-9-1-2-10-33)34-11-5-18(6-12-34)22-14-20-24(28-16-29-25(20)32-22)31-19-3-4-21-23(13-19)36-17-30-21;1-26(2,3)31-14-27(8-9-27)25(35)34-10-6-17(7-11-34)21-13-19-23(28-15-29-24(19)33-21)32-18-4-5-20-22(12-18)36-16-30-20;1-3-33(4-2)15-27(9-10-27)26(35)34-11-7-18(8-12-34)22-14-20-24(28-16-29-25(20)32-22)31-19-5-6-21-23(13-19)36-17-30-21;1-31(2)13-25(7-8-25)24(33)32-9-5-16(6-10-32)20-12-18-22(26-14-27-23(18)30-20)29-17-3-4-19-21(11-17)34-15-28-19/h2-4,14-15,17-18H,5-13,16H2,1H3,(H2,29,30,32,33);4-6,14-15,17-18H,1-3,7-13,16H2,(H2,29,30,32,33);1-3,11-12,15-16,19,35H,4-10,13-14H2,(H2,28,29,31,32);3-5,13-14,16-17H,1-2,6-12,15H2,(H2,28,29,31,32);4-6,12-13,15-16,31H,7-11,14H2,1-3H3,(H2,28,29,32,33);5-7,13-14,16-17H,3-4,8-12,15H2,1-2H3,(H2,28,29,31,32);3-5,11-12,14-15H,6-10,13H2,1-2H3,(H2,26,27,29,30).
What are the key properties of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone?
[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone has a molecular weight of 3534.57 g/mol, XLogP of 32.14, 44 rotatable bonds, 16 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(tert-butylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(diethylaminomethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(3-hydroxypyrrolidin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(piperidin-1-ylmethyl)cyclopropyl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methanone is sourced from PubChem (CID 158490171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).