3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one

C182H207N51O9S7 — CID 158812140

About 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one

3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 158812140) has the molecular formula C182H207N51O9S7 and a molecular weight of 3477.47 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one
• PubChem CID: 158812140
• Molecular Formula: C182H207N51O9S7
• Molecular Weight: 3477.47 g/mol
• Exact Mass: 3474.54
• IUPAC Name: 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one
• SMILES: CC(C)(C)NCCC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)N1CCN(CCC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CC1CN(CCC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC(C)N1.O=C(CCN1CCC(O)C1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CCN1CCC(O)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CCN1CCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CCN1CCCCCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C28H34N8OS.C27H32N8OS.C27H31N7OS.C26H29N7O2S.C25H27N7O2S.C25H29N7OS.C24H25N7OS/c1-19(2)35-13-11-34(12-14-35)8-7-26(37)36-9-5-20(6-10-36)24-16-22-27(29-17-30-28(22)33-24)32-21-3-4-23-25(15-21)38-18-31-23;1-17-13-34(14-18(2)31-17)8-7-25(36)35-9-5-19(6-10-35)23-12-21-26(28-15-29-27(21)33-23)32-20-3-4-22-24(11-20)37-16-30-22;35-25(9-12-33-10-3-1-2-4-11-33)34-13-7-19(8-14-34)23-16-21-26(28-17-29-27(21)32-23)31-20-5-6-22-24(15-20)36-18-30-22;34-19-5-8-32(9-6-19)10-7-24(35)33-11-3-17(4-12-33)22-14-20-25(27-15-28-26(20)31-22)30-18-1-2-21-23(13-18)36-16-29-21;33-18-5-7-31(13-18)8-6-23(34)32-9-3-16(4-10-32)21-12-19-24(26-14-27-25(19)30-21)29-17-1-2-20-22(11-17)35-15-28-20;1-25(2,3)29-9-6-22(33)32-10-7-16(8-11-32)20-13-18-23(26-14-27-24(18)31-20)30-17-4-5-19-21(12-17)34-15-28-19;32-22(6-9-30-7-1-8-30)31-10-4-16(5-11-31)20-13-18-23(25-14-26-24(18)29-20)28-17-2-3-19-21(12-17)33-15-27-19/h3-5,15-19H,6-14H2,1-2H3,(H2,29,30,32,33);3-5,11-12,15-18,31H,6-10,13-14H2,1-2H3,(H2,28,29,32,33);5-7,15-18H,1-4,8-14H2,(H2,28,29,31,32);1-3,13-16,19,34H,4-12H2,(H2,27,28,30,31);1-3,11-12,14-15,18,33H,4-10,13H2,(H2,26,27,29,30);4-5,7,12-15,29H,6,8-11H2,1-3H3,(H2,26,27,30,31);2-4,12-15H,1,5-11H2,(H2,25,26,28,29)
• InChIKey: IUVAYRWETDQFRJ-UHFFFAOYSA-N
• XLogP: 29.42
• TPSA: 694.80 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 53
• Rotatable Bonds: 43
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3477.47
LogP ≤ 5	29.42
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one?

The IUPAC name of 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one (CID 158812140) is 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one is CC(C)(C)NCCC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)N1CCN(CCC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CC1CN(CCC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC(C)N1.O=C(CCN1CCC(O)C1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CCN1CCC(O)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CCN1CCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CCN1CCCCCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.

What is the InChIKey of 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one?

The InChIKey is IUVAYRWETDQFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8OS.C27H32N8OS.C27H31N7OS.C26H29N7O2S.C25H27N7O2S.C25H29N7OS.C24H25N7OS/c1-19(2)35-13-11-34(12-14-35)8-7-26(37)36-9-5-20(6-10-36)24-16-22-27(29-17-30-28(22)33-24)32-21-3-4-23-25(15-21)38-18-31-23;1-17-13-34(14-18(2)31-17)8-7-25(36)35-9-5-19(6-10-35)23-12-21-26(28-15-29-27(21)33-23)32-20-3-4-22-24(11-20)37-16-30-22;35-25(9-12-33-10-3-1-2-4-11-33)34-13-7-19(8-14-34)23-16-21-26(28-17-29-27(21)32-23)31-20-5-6-22-24(15-20)36-18-30-22;34-19-5-8-32(9-6-19)10-7-24(35)33-11-3-17(4-12-33)22-14-20-25(27-15-28-26(20)31-22)30-18-1-2-21-23(13-18)36-16-29-21;33-18-5-7-31(13-18)8-6-23(34)32-9-3-16(4-10-32)21-12-19-24(26-14-27-25(19)30-21)29-17-1-2-20-22(11-17)35-15-28-20;1-25(2,3)29-9-6-22(33)32-10-7-16(8-11-32)20-13-18-23(26-14-27-24(18)31-20)30-17-4-5-19-21(12-17)34-15-28-19;32-22(6-9-30-7-1-8-30)31-10-4-16(5-11-31)20-13-18-23(25-14-26-24(18)29-20)28-17-2-3-19-21(12-17)33-15-27-19/h3-5,15-19H,6-14H2,1-2H3,(H2,29,30,32,33);3-5,11-12,15-18,31H,6-10,13-14H2,1-2H3,(H2,28,29,32,33);5-7,15-18H,1-4,8-14H2,(H2,28,29,31,32);1-3,13-16,19,34H,4-12H2,(H2,27,28,30,31);1-3,11-12,14-15,18,33H,4-10,13H2,(H2,26,27,29,30);4-5,7,12-15,29H,6,8-11H2,1-3H3,(H2,26,27,30,31);2-4,12-15H,1,5-11H2,(H2,25,26,28,29).

What are the key properties of 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one?

3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 3477.47 g/mol, XLogP of 29.42, 43 rotatable bonds, 18 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;3-(azetidin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 158812140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).