1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one

C168H177Cl8FN50O9S — CID 157131793

IUPAC1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)ccc1F.C=CC(=O)Cc1cccc(CN(C)c2nc(Nc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C4CCN(C(C)=O)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CSc2nc(Nc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)cc1
InChIInChI=1S/C25H28ClN7O2.C24H28ClN7O.C24H27ClN6O.C20H21ClN6O.C19H18ClFN6O.C19H19ClN6O.C19H18ClN5OS.C18H18ClN7O/c1-3-22(35)12-18-5-4-6-19(11-18)13-27-24-23(26)15-28-25(31-24)30-20-14-29-33(16-20)21-7-9-32(10-8-21)17(2)34;1-3-21(33)12-17-5-4-6-18(11-17)13-26-23-22(25)15-27-24(30-23)29-19-14-28-32(16-19)20-7-9-31(2)10-8-20;1-2-21(32)12-17-7-6-8-18(11-17)13-26-23-22(25)15-27-24(30-23)29-19-14-28-31(16-19)20-9-4-3-5-10-20;1-4-17(28)9-14-6-5-7-15(8-14)12-26(2)19-18(21)11-22-20(25-19)24-16-10-23-27(3)13-16;1-3-15(28)7-13-6-12(4-5-17(13)21)8-22-18-16(20)10-23-19(26-18)25-14-9-24-27(2)11-14;1-3-16(27)8-13-5-4-6-14(7-13)9-21-18-17(20)11-22-19(25-18)24-15-10-23-26(2)12-15;1-3-16(26)8-13-5-4-6-14(7-13)12-27-18-17(20)10-21-19(24-18)23-15-9-22-25(2)11-15;1-3-16(27)23-13-6-4-12(5-7-13)8-20-17-15(19)10-21-18(25-17)24-14-9-22-26(2)11-14/h3-6,11,14-16,21H,1,7-10,12-13H2,2H3,(H2,27,28,30,31);3-6,11,14-16,20H,1,7-10,12-13H2,2H3,(H2,26,27,29,30);2,6-8,11,14-16,20H,1,3-5,9-10,12-13H2,(H2,26,27,29,30);4-8,10-11,13H,1,9,12H2,2-3H3,(H,22,24,25);3-6,9-11H,1,7-8H2,2H3,(H2,22,23,25,26);3-7,10-12H,1,8-9H2,2H3,(H2,21,22,24,25);3-7,9-11H,1,8,12H2,2H3,(H,21,23,24);3-7,9-11H,1,8H2,2H3,(H,23,27)(H2,20,21,24,25)
InChIKeyAJDWMIHFLRIIQH-UHFFFAOYSA-N
MW3375.29 g/mol
LogP32.15
Rot. Bonds66

About 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one

1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one (PubChem CID 157131793) has the molecular formula C168H177Cl8FN50O9S and a molecular weight of 3375.29 g/mol. Its IUPAC name is 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one
PubChem CID157131793
Molecular FormulaC168H177Cl8FN50O9S
Molecular Weight3375.29 g/mol
Exact Mass3369.21
IUPAC Name1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)ccc1F.C=CC(=O)Cc1cccc(CN(C)c2nc(Nc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C4CCN(C(C)=O)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CSc2nc(Nc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)cc1
InChIInChI=1S/C25H28ClN7O2.C24H28ClN7O.C24H27ClN6O.C20H21ClN6O.C19H18ClFN6O.C19H19ClN6O.C19H18ClN5OS.C18H18ClN7O/c1-3-22(35)12-18-5-4-6-19(11-18)13-27-24-23(26)15-28-25(31-24)30-20-14-29-33(16-20)21-7-9-32(10-8-21)17(2)34;1-3-21(33)12-17-5-4-6-18(11-17)13-26-23-22(25)15-27-24(30-23)29-19-14-28-32(16-19)20-7-9-31(2)10-8-20;1-2-21(32)12-17-7-6-8-18(11-17)13-26-23-22(25)15-27-24(30-23)29-19-14-28-31(16-19)20-9-4-3-5-10-20;1-4-17(28)9-14-6-5-7-15(8-14)12-26(2)19-18(21)11-22-20(25-19)24-16-10-23-27(3)13-16;1-3-15(28)7-13-6-12(4-5-17(13)21)8-22-18-16(20)10-23-19(26-18)25-14-9-24-27(2)11-14;1-3-16(27)8-13-5-4-6-14(7-13)9-21-18-17(20)11-22-19(25-18)24-15-10-23-26(2)12-15;1-3-16(26)8-13-5-4-6-14(7-13)12-27-18-17(20)10-21-19(24-18)23-15-9-22-25(2)11-15;1-3-16(27)23-13-6-4-12(5-7-13)8-20-17-15(19)10-21-18(25-17)24-14-9-22-26(2)11-14/h3-6,11,14-16,21H,1,7-10,12-13H2,2H3,(H2,27,28,30,31);3-6,11,14-16,20H,1,7-10,12-13H2,2H3,(H2,26,27,29,30);2,6-8,11,14-16,20H,1,3-5,9-10,12-13H2,(H2,26,27,29,30);4-8,10-11,13H,1,9,12H2,2-3H3,(H,22,24,25);3-6,9-11H,1,7-8H2,2H3,(H2,22,23,25,26);3-7,10-12H,1,8-9H2,2H3,(H2,21,22,24,25);3-7,9-11H,1,8,12H2,2H3,(H,21,23,24);3-7,9-11H,1,8H2,2H3,(H,23,27)(H2,20,21,24,25)
InChIKeyAJDWMIHFLRIIQH-UHFFFAOYSA-N
XLogP32.15
TPSA692.60 Ų
H-Bond Donors15
H-Bond Acceptors58
Rotatable Bonds66
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003375.29
LogP ≤ 532.15
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one (CID 157131793) is 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)ccc1F.C=CC(=O)Cc1cccc(CN(C)c2nc(Nc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C4CCN(C(C)=O)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(CSc2nc(Nc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)cc1.
What is the InChIKey of 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one?
The InChIKey is AJDWMIHFLRIIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2.C24H28ClN7O.C24H27ClN6O.C20H21ClN6O.C19H18ClFN6O.C19H19ClN6O.C19H18ClN5OS.C18H18ClN7O/c1-3-22(35)12-18-5-4-6-19(11-18)13-27-24-23(26)15-28-25(31-24)30-20-14-29-33(16-20)21-7-9-32(10-8-21)17(2)34;1-3-21(33)12-17-5-4-6-18(11-17)13-26-23-22(25)15-27-24(30-23)29-19-14-28-32(16-19)20-7-9-31(2)10-8-20;1-2-21(32)12-17-7-6-8-18(11-17)13-26-23-22(25)15-27-24(30-23)29-19-14-28-31(16-19)20-9-4-3-5-10-20;1-4-17(28)9-14-6-5-7-15(8-14)12-26(2)19-18(21)11-22-20(25-19)24-16-10-23-27(3)13-16;1-3-15(28)7-13-6-12(4-5-17(13)21)8-22-18-16(20)10-23-19(26-18)25-14-9-24-27(2)11-14;1-3-16(27)8-13-5-4-6-14(7-13)9-21-18-17(20)11-22-19(25-18)24-15-10-23-26(2)12-15;1-3-16(26)8-13-5-4-6-14(7-13)12-27-18-17(20)10-21-19(24-18)23-15-9-22-25(2)11-15;1-3-16(27)23-13-6-4-12(5-7-13)8-20-17-15(19)10-21-18(25-17)24-14-9-22-26(2)11-14/h3-6,11,14-16,21H,1,7-10,12-13H2,2H3,(H2,27,28,30,31);3-6,11,14-16,20H,1,7-10,12-13H2,2H3,(H2,26,27,29,30);2,6-8,11,14-16,20H,1,3-5,9-10,12-13H2,(H2,26,27,29,30);4-8,10-11,13H,1,9,12H2,2-3H3,(H,22,24,25);3-6,9-11H,1,7-8H2,2H3,(H2,22,23,25,26);3-7,10-12H,1,8-9H2,2H3,(H2,21,22,24,25);3-7,9-11H,1,8,12H2,2H3,(H,21,23,24);3-7,9-11H,1,8H2,2H3,(H,23,27)(H2,20,21,24,25).
What are the key properties of 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one?
1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one has a molecular weight of 3375.29 g/mol, XLogP of 32.15, 66 rotatable bonds, 15 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]but-3-en-2-one;1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]sulfanylmethyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157131793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).