2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide

C163H167ClFN35O13 — CID 158736481

About 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide

2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide (PubChem CID 158736481) has the molecular formula C163H167ClFN35O13 and a molecular weight of 2878.81 g/mol. Its IUPAC name is 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
• PubChem CID: 158736481
• Molecular Formula: C163H167ClFN35O13
• Molecular Weight: 2878.81 g/mol
• Exact Mass: 2876.32
• IUPAC Name: 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
• SMILES: C.C.C.C=CC(=C)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc3[nH]ncc23)c1.C=CC(=C)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)ncc2Cl)c1.C=CC(=O)CCC(=O)Nc1cccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3C)cn2)c1.Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12.N#CN1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C33H31N5O4.C29H27N7O2.C26H25N7O2.C25H24ClN5O2.C24H25FN6O.C23H23N5O2.3CH4/c1-4-28(39)13-14-31(41)36-25-9-6-10-26(17-25)38-33-34-19-23(20-35-33)16-30(40)29-18-27(12-11-22(29)3)37-32(42)24-8-5-7-21(2)15-24;1-31-24(16-19-9-10-19)29(37)35-15-5-6-21(17-35)36-28-25(27(30)32-18-33-28)26(34-36)20-11-13-23(14-12-20)38-22-7-3-2-4-8-22;1-3-17(2)28-21-6-4-5-19(15-21)23-22-16-27-32-24(22)31-26(30-23)29-20-9-7-18(8-10-20)25(34)33-11-13-35-14-12-33;1-3-17(2)28-21-6-4-5-19(15-21)23-22(26)16-27-25(30-23)29-20-9-7-18(8-10-20)24(32)31-11-13-33-14-12-31;1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3;24-15-27-12-4-5-17(13-27)28-14-20(21(22(28)25)23(26)29)16-8-10-19(11-9-16)30-18-6-2-1-3-7-18;;;/h4-12,15,17-20H,1,13-14,16H2,2-3H3,(H,36,41)(H,37,42)(H,34,35,38);2-4,7-8,11-14,16,18-19,21H,5-6,9-10,15,17H2,(H2,30,32,33);3-10,15-16,28H,1-2,11-14H2,(H2,27,29,30,31,32);3-10,15-16,28H,1-2,11-14H2,(H,27,29,30);5-10,12-15H,11H2,1-4H3,(H,27,28);1-3,6-11,14,17H,4-5,12-13,25H2,(H2,26,29);3*1H4/b;24-16-;;;10-7+;;;;/t;21-;;;;17-;;;/m.1...1.../s1
• InChIKey: ILSZCXGLXCVLLT-ATCRBFIKSA-N
• XLogP: 30.51
• TPSA: 597.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 43
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2878.81
LogP ≤ 5	30.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide?

The IUPAC name of 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide (CID 158736481) is 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide.

What is the SMILES notation for 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide?

The canonical SMILES for 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide is C.C.C.C=CC(=C)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc3[nH]ncc23)c1.C=CC(=C)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)ncc2Cl)c1.C=CC(=O)CCC(=O)Nc1cccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3C)cn2)c1.Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12.N#CN1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide?

The InChIKey is ILSZCXGLXCVLLT-ATCRBFIKSA-N. The full InChI is InChI=1S/C33H31N5O4.C29H27N7O2.C26H25N7O2.C25H24ClN5O2.C24H25FN6O.C23H23N5O2.3CH4/c1-4-28(39)13-14-31(41)36-25-9-6-10-26(17-25)38-33-34-19-23(20-35-33)16-30(40)29-18-27(12-11-22(29)3)37-32(42)24-8-5-7-21(2)15-24;1-31-24(16-19-9-10-19)29(37)35-15-5-6-21(17-35)36-28-25(27(30)32-18-33-28)26(34-36)20-11-13-23(14-12-20)38-22-7-3-2-4-8-22;1-3-17(2)28-21-6-4-5-19(15-21)23-22-16-27-32-24(22)31-26(30-23)29-20-9-7-18(8-10-20)25(34)33-11-13-35-14-12-33;1-3-17(2)28-21-6-4-5-19(15-21)23-22(26)16-27-25(30-23)29-20-9-7-18(8-10-20)24(32)31-11-13-33-14-12-31;1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3;24-15-27-12-4-5-17(13-27)28-14-20(21(22(28)25)23(26)29)16-8-10-19(11-9-16)30-18-6-2-1-3-7-18;;;/h4-12,15,17-20H,1,13-14,16H2,2-3H3,(H,36,41)(H,37,42)(H,34,35,38);2-4,7-8,11-14,16,18-19,21H,5-6,9-10,15,17H2,(H2,30,32,33);3-10,15-16,28H,1-2,11-14H2,(H2,27,29,30,31,32);3-10,15-16,28H,1-2,11-14H2,(H,27,29,30);5-10,12-15H,11H2,1-4H3,(H,27,28);1-3,6-11,14,17H,4-5,12-13,25H2,(H2,26,29);3*1H4/b;24-16-;;;10-7+;;;;/t;21-;;;;17-;;;/m.1...1.../s1.

What are the key properties of 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide?

2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide has a molecular weight of 2878.81 g/mol, XLogP of 30.51, 43 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(3R)-1-cyanopiperidin-3-yl]-4-(4-phenoxyphenyl)pyrrole-3-carboxamide;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide;methane;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide is sourced from PubChem (CID 158736481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).