[1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine

C191H212F2N50O10S8 — CID 158235143

IUPAC[1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine
SMILESCC(C)N1CCN(CC2(C(=O)N3CC=C(c4cc5c(Nc6ccc7ncsc7c6)ncnc5[nH]4)CC3)CC2)CC1.CC1CN(CC2(C(=O)N3CC=C(c4cc5c(Nc6ccc7ncsc7c6)ncnc5[nH]4)CC3)CC2)CC(C)N1.CCS(=O)(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCC(F)(F)CC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCC(O)CC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCCCCC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCOCC2)CC1
InChIInChI=1S/C30H36N8OS.C29H34N8OS.C29H33N7OS.C28H29F2N7OS.C28H31N7O2S.C27H29N7O2S.C20H20N6O2S2/c1-20(2)37-13-11-36(12-14-37)17-30(7-8-30)29(39)38-9-5-21(6-10-38)25-16-23-27(31-18-32-28(23)35-25)34-22-3-4-24-26(15-22)40-19-33-24;1-18-13-36(14-19(2)33-18)15-29(7-8-29)28(38)37-9-5-20(6-10-37)24-12-22-26(30-16-31-27(22)35-24)34-21-3-4-23-25(11-21)39-17-32-23;37-28(29(9-10-29)17-35-11-3-1-2-4-12-35)36-13-7-20(8-14-36)24-16-22-26(30-18-31-27(22)34-24)33-21-5-6-23-25(15-21)38-19-32-23;29-28(30)7-11-36(12-8-28)15-27(5-6-27)26(38)37-9-3-18(4-10-37)22-14-20-24(31-16-32-25(20)35-22)34-19-1-2-21-23(13-19)39-17-33-21;36-20-5-9-34(10-6-20)15-28(7-8-28)27(37)35-11-3-18(4-12-35)23-14-21-25(29-16-30-26(21)33-23)32-19-1-2-22-24(13-19)38-17-31-22;35-26(27(5-6-27)15-33-9-11-36-12-10-33)34-7-3-18(4-8-34)22-14-20-24(28-16-29-25(20)32-22)31-19-1-2-21-23(13-19)37-17-30-21;1-2-30(27,28)26-7-5-13(6-8-26)17-10-15-19(21-11-22-20(15)25-17)24-14-3-4-16-18(9-14)29-12-23-16/h3-5,15-16,18-20H,6-14,17H2,1-2H3,(H2,31,32,34,35);3-5,11-12,16-19,33H,6-10,13-15H2,1-2H3,(H2,30,31,34,35);5-7,15-16,18-19H,1-4,8-14,17H2,(H2,30,31,33,34);1-3,13-14,16-17H,4-12,15H2,(H2,31,32,34,35);1-3,13-14,16-17,20,36H,4-12,15H2,(H2,29,30,32,33);1-3,13-14,16-17H,4-12,15H2,(H2,28,29,31,32);3-5,9-12H,2,6-8H2,1H3,(H2,21,22,24,25)
InChIKeyGEWILXPOBKJGCH-UHFFFAOYSA-N
MW3662.67 g/mol
LogP32.10
Rot. Bonds42

About [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine

[1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 158235143) has the molecular formula C191H212F2N50O10S8 and a molecular weight of 3662.67 g/mol. Its IUPAC name is [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name[1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID158235143
Molecular FormulaC191H212F2N50O10S8
Molecular Weight3662.67 g/mol
Exact Mass3659.54
IUPAC Name[1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine
SMILESCC(C)N1CCN(CC2(C(=O)N3CC=C(c4cc5c(Nc6ccc7ncsc7c6)ncnc5[nH]4)CC3)CC2)CC1.CC1CN(CC2(C(=O)N3CC=C(c4cc5c(Nc6ccc7ncsc7c6)ncnc5[nH]4)CC3)CC2)CC(C)N1.CCS(=O)(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCC(F)(F)CC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCC(O)CC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCCCCC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCOCC2)CC1
InChIInChI=1S/C30H36N8OS.C29H34N8OS.C29H33N7OS.C28H29F2N7OS.C28H31N7O2S.C27H29N7O2S.C20H20N6O2S2/c1-20(2)37-13-11-36(12-14-37)17-30(7-8-30)29(39)38-9-5-21(6-10-38)25-16-23-27(31-18-32-28(23)35-25)34-22-3-4-24-26(15-22)40-19-33-24;1-18-13-36(14-19(2)33-18)15-29(7-8-29)28(38)37-9-5-20(6-10-37)24-12-22-26(30-16-31-27(22)35-24)34-21-3-4-23-25(11-21)39-17-32-23;37-28(29(9-10-29)17-35-11-3-1-2-4-12-35)36-13-7-20(8-14-36)24-16-22-26(30-18-31-27(22)34-24)33-21-5-6-23-25(15-21)38-19-32-23;29-28(30)7-11-36(12-8-28)15-27(5-6-27)26(38)37-9-3-18(4-10-37)22-14-20-24(31-16-32-25(20)35-22)34-19-1-2-21-23(13-19)39-17-33-21;36-20-5-9-34(10-6-20)15-28(7-8-28)27(37)35-11-3-18(4-12-35)23-14-21-25(29-16-30-26(21)33-23)32-19-1-2-22-24(13-19)38-17-31-22;35-26(27(5-6-27)15-33-9-11-36-12-10-33)34-7-3-18(4-8-34)22-14-20-24(28-16-29-25(20)32-22)31-19-1-2-21-23(13-19)37-17-30-21;1-2-30(27,28)26-7-5-13(6-8-26)17-10-15-19(21-11-22-20(15)25-17)24-14-3-4-16-18(9-14)29-12-23-16/h3-5,15-16,18-20H,6-14,17H2,1-2H3,(H2,31,32,34,35);3-5,11-12,16-19,33H,6-10,13-15H2,1-2H3,(H2,30,31,34,35);5-7,15-16,18-19H,1-4,8-14,17H2,(H2,30,31,33,34);1-3,13-14,16-17H,4-12,15H2,(H2,31,32,34,35);1-3,13-14,16-17,20,36H,4-12,15H2,(H2,29,30,32,33);1-3,13-14,16-17H,4-12,15H2,(H2,28,29,31,32);3-5,9-12H,2,6-8H2,1H3,(H2,21,22,24,25)
InChIKeyGEWILXPOBKJGCH-UHFFFAOYSA-N
XLogP32.10
TPSA688.84 Ų
H-Bond Donors16
H-Bond Acceptors53
Rotatable Bonds42
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003662.67
LogP ≤ 532.10
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1053

Analyze [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine (CID 158235143) is [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine is CC(C)N1CCN(CC2(C(=O)N3CC=C(c4cc5c(Nc6ccc7ncsc7c6)ncnc5[nH]4)CC3)CC2)CC1.CC1CN(CC2(C(=O)N3CC=C(c4cc5c(Nc6ccc7ncsc7c6)ncnc5[nH]4)CC3)CC2)CC(C)N1.CCS(=O)(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCC(F)(F)CC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCC(O)CC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCCCCC2)CC1.O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C1(CN2CCOCC2)CC1.
What is the InChIKey of [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is GEWILXPOBKJGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8OS.C29H34N8OS.C29H33N7OS.C28H29F2N7OS.C28H31N7O2S.C27H29N7O2S.C20H20N6O2S2/c1-20(2)37-13-11-36(12-14-37)17-30(7-8-30)29(39)38-9-5-21(6-10-38)25-16-23-27(31-18-32-28(23)35-25)34-22-3-4-24-26(15-22)40-19-33-24;1-18-13-36(14-19(2)33-18)15-29(7-8-29)28(38)37-9-5-20(6-10-37)24-12-22-26(30-16-31-27(22)35-24)34-21-3-4-23-25(11-21)39-17-32-23;37-28(29(9-10-29)17-35-11-3-1-2-4-12-35)36-13-7-20(8-14-36)24-16-22-26(30-18-31-27(22)34-24)33-21-5-6-23-25(15-21)38-19-32-23;29-28(30)7-11-36(12-8-28)15-27(5-6-27)26(38)37-9-3-18(4-10-37)22-14-20-24(31-16-32-25(20)35-22)34-19-1-2-21-23(13-19)39-17-33-21;36-20-5-9-34(10-6-20)15-28(7-8-28)27(37)35-11-3-18(4-12-35)23-14-21-25(29-16-30-26(21)33-23)32-19-1-2-22-24(13-19)38-17-31-22;35-26(27(5-6-27)15-33-9-11-36-12-10-33)34-7-3-18(4-8-34)22-14-20-24(28-16-29-25(20)32-22)31-19-1-2-21-23(13-19)37-17-30-21;1-2-30(27,28)26-7-5-13(6-8-26)17-10-15-19(21-11-22-20(15)25-17)24-14-3-4-16-18(9-14)29-12-23-16/h3-5,15-16,18-20H,6-14,17H2,1-2H3,(H2,31,32,34,35);3-5,11-12,16-19,33H,6-10,13-15H2,1-2H3,(H2,30,31,34,35);5-7,15-16,18-19H,1-4,8-14,17H2,(H2,30,31,33,34);1-3,13-14,16-17H,4-12,15H2,(H2,31,32,34,35);1-3,13-14,16-17,20,36H,4-12,15H2,(H2,29,30,32,33);1-3,13-14,16-17H,4-12,15H2,(H2,28,29,31,32);3-5,9-12H,2,6-8H2,1H3,(H2,21,22,24,25).
What are the key properties of [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?
[1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 3662.67 g/mol, XLogP of 32.10, 42 rotatable bonds, 16 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-ylmethyl)cyclopropyl]-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-[(4,4-difluoropiperidin-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-[(3,5-dimethylpiperazin-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-hydroxypiperidin-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-(morpholin-4-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-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanone;N-[6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 158235143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).