2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone

C175H190F2N50O10S7 — CID 161041602

IUPAC2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(CC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CCN(CC)CC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCC(F)(F)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCC(O)C1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCC(O)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCCCCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCOCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C27H32N8OS.C26H29N7OS.C25H25F2N7OS.C25H27N7O2S.2C24H25N7O2S.C24H27N7OS/c1-18(2)34-11-9-33(10-12-34)15-25(36)35-7-5-19(6-8-35)23-14-21-26(28-16-29-27(21)32-23)31-20-3-4-22-24(13-20)37-17-30-22;34-24(15-32-9-3-1-2-4-10-32)33-11-7-18(8-12-33)22-14-20-25(27-16-28-26(20)31-22)30-19-5-6-21-23(13-19)35-17-29-21;26-25(27)5-9-33(10-6-25)13-22(35)34-7-3-16(4-8-34)20-12-18-23(28-14-29-24(18)32-20)31-17-1-2-19-21(11-17)36-15-30-19;33-18-5-7-31(8-6-18)13-23(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;32-17-5-6-30(11-17)12-22(33)31-7-3-15(4-8-31)20-10-18-23(25-13-26-24(18)29-20)28-16-1-2-19-21(9-16)34-14-27-19;32-22(13-30-7-9-33-10-8-30)31-5-3-16(4-6-31)20-12-18-23(25-14-26-24(18)29-20)28-17-1-2-19-21(11-17)34-15-27-19;1-3-30(4-2)13-22(32)31-9-7-16(8-10-31)20-12-18-23(25-14-26-24(18)29-20)28-17-5-6-19-21(11-17)33-15-27-19/h3-5,13-14,16-18H,6-12,15H2,1-2H3,(H2,28,29,31,32);5-7,13-14,16-17H,1-4,8-12,15H2,(H2,27,28,30,31);1-3,11-12,14-15H,4-10,13H2,(H2,28,29,31,32);1-3,11-12,14-15,18,33H,4-10,13H2,(H2,26,27,29,30);1-3,9-10,13-14,17,32H,4-8,11-12H2,(H2,25,26,28,29);1-3,11-12,14-15H,4-10,13H2,(H2,25,26,28,29);5-7,11-12,14-15H,3-4,8-10,13H2,1-2H3,(H2,25,26,28,29)
InChIKeyUAYLOWVOLOFCFG-UHFFFAOYSA-N
MW3416.25 g/mol
LogP27.32
Rot. Bonds38

About 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone

2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 161041602) has the molecular formula C175H190F2N50O10S7 and a molecular weight of 3416.25 g/mol. Its IUPAC name is 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID161041602
Molecular FormulaC175H190F2N50O10S7
Molecular Weight3416.25 g/mol
Exact Mass3413.39
IUPAC Name2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(CC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CCN(CC)CC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCC(F)(F)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCC(O)C1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCC(O)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCCCCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCOCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C27H32N8OS.C26H29N7OS.C25H25F2N7OS.C25H27N7O2S.2C24H25N7O2S.C24H27N7OS/c1-18(2)34-11-9-33(10-12-34)15-25(36)35-7-5-19(6-8-35)23-14-21-26(28-16-29-27(21)32-23)31-20-3-4-22-24(13-20)37-17-30-22;34-24(15-32-9-3-1-2-4-10-32)33-11-7-18(8-12-33)22-14-20-25(27-16-28-26(20)31-22)30-19-5-6-21-23(13-19)35-17-29-21;26-25(27)5-9-33(10-6-25)13-22(35)34-7-3-16(4-8-34)20-12-18-23(28-14-29-24(18)32-20)31-17-1-2-19-21(11-17)36-15-30-19;33-18-5-7-31(8-6-18)13-23(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;32-17-5-6-30(11-17)12-22(33)31-7-3-15(4-8-31)20-10-18-23(25-13-26-24(18)29-20)28-16-1-2-19-21(9-16)34-14-27-19;32-22(13-30-7-9-33-10-8-30)31-5-3-16(4-6-31)20-12-18-23(25-14-26-24(18)29-20)28-17-1-2-19-21(11-17)34-15-27-19;1-3-30(4-2)13-22(32)31-9-7-16(8-10-31)20-12-18-23(25-14-26-24(18)29-20)28-17-5-6-19-21(11-17)33-15-27-19/h3-5,13-14,16-18H,6-12,15H2,1-2H3,(H2,28,29,31,32);5-7,13-14,16-17H,1-4,8-12,15H2,(H2,27,28,30,31);1-3,11-12,14-15H,4-10,13H2,(H2,28,29,31,32);1-3,11-12,14-15,18,33H,4-10,13H2,(H2,26,27,29,30);1-3,9-10,13-14,17,32H,4-8,11-12H2,(H2,25,26,28,29);1-3,11-12,14-15H,4-10,13H2,(H2,25,26,28,29);5-7,11-12,14-15H,3-4,8-10,13H2,1-2H3,(H2,25,26,28,29)
InChIKeyUAYLOWVOLOFCFG-UHFFFAOYSA-N
XLogP27.32
TPSA683.21 Ų
H-Bond Donors16
H-Bond Acceptors53
Rotatable Bonds38
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003416.25
LogP ≤ 527.32
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1053

Analyze 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 161041602) is 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone is CC(C)N1CCN(CC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CCN(CC)CC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCC(F)(F)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCC(O)C1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCC(O)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCCCCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.O=C(CN1CCOCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.
What is the InChIKey of 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is UAYLOWVOLOFCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8OS.C26H29N7OS.C25H25F2N7OS.C25H27N7O2S.2C24H25N7O2S.C24H27N7OS/c1-18(2)34-11-9-33(10-12-34)15-25(36)35-7-5-19(6-8-35)23-14-21-26(28-16-29-27(21)32-23)31-20-3-4-22-24(13-20)37-17-30-22;34-24(15-32-9-3-1-2-4-10-32)33-11-7-18(8-12-33)22-14-20-25(27-16-28-26(20)31-22)30-19-5-6-21-23(13-19)35-17-29-21;26-25(27)5-9-33(10-6-25)13-22(35)34-7-3-16(4-8-34)20-12-18-23(28-14-29-24(18)32-20)31-17-1-2-19-21(11-17)36-15-30-19;33-18-5-7-31(8-6-18)13-23(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;32-17-5-6-30(11-17)12-22(33)31-7-3-15(4-8-31)20-10-18-23(25-13-26-24(18)29-20)28-16-1-2-19-21(9-16)34-14-27-19;32-22(13-30-7-9-33-10-8-30)31-5-3-16(4-6-31)20-12-18-23(25-14-26-24(18)29-20)28-17-1-2-19-21(11-17)34-15-27-19;1-3-30(4-2)13-22(32)31-9-7-16(8-10-31)20-12-18-23(25-14-26-24(18)29-20)28-17-5-6-19-21(11-17)33-15-27-19/h3-5,13-14,16-18H,6-12,15H2,1-2H3,(H2,28,29,31,32);5-7,13-14,16-17H,1-4,8-12,15H2,(H2,27,28,30,31);1-3,11-12,14-15H,4-10,13H2,(H2,28,29,31,32);1-3,11-12,14-15,18,33H,4-10,13H2,(H2,26,27,29,30);1-3,9-10,13-14,17,32H,4-8,11-12H2,(H2,25,26,28,29);1-3,11-12,14-15H,4-10,13H2,(H2,25,26,28,29);5-7,11-12,14-15H,3-4,8-10,13H2,1-2H3,(H2,25,26,28,29).
What are the key properties of 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 3416.25 g/mol, XLogP of 27.32, 38 rotatable bonds, 16 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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]ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(diethylamino)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 161041602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).