tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one

C137H169N27O16S — CID 160551938

About tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one

tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one (PubChem CID 160551938) has the molecular formula C137H169N27O16S and a molecular weight of 2482.10 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one
• PubChem CID: 160551938
• Molecular Formula: C137H169N27O16S
• Molecular Weight: 2482.10 g/mol
• Exact Mass: 2480.30
• IUPAC Name: tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one
• SMILES: C=C(C)S(=O)(=O)Cc1ccccc1Nc1nc(NC2CCC(=O)CC2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(NC2CCC(=O)CC2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)ncc1C.C=CC(=O)Cc1ccc(C)cc1Nc1nc(NC2CCC(=O)CC2)ncc1C.C=CC(=O)Cc1ccc(C)cc1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C.CC#CC(=O)Cc1ccccc1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C
• InChI: InChI=1S/C26H35N5O3.C23H29N5O3.C23H27N5O3.2C22H26N4O2.C21H26N4O3S/c1-7-21(32)14-19-13-17(2)10-11-22(19)29-23-18(3)15-27-24(30-23)28-20-9-8-12-31(16-20)25(33)34-26(4,5)6;1-4-19(30)11-17-8-7-15(2)10-20(17)26-22-16(3)12-24-23(27-22)25-18-6-5-9-28(13-18)21(31)14-29;1-3-7-19(30)12-17-8-4-5-10-20(17)26-22-16(2)13-24-23(27-22)25-18-9-6-11-28(14-18)21(31)15-29;1-4-18(27)12-16-11-14(2)5-10-20(16)25-21-15(3)13-23-22(26-21)24-17-6-8-19(28)9-7-17;1-4-18(27)12-16-6-5-14(2)11-20(16)25-21-15(3)13-23-22(26-21)24-17-7-9-19(28)10-8-17;1-14(2)29(27,28)13-16-6-4-5-7-19(16)24-20-15(3)12-22-21(25-20)23-17-8-10-18(26)11-9-17/h7,10-11,13,15,20H,1,8-9,12,14,16H2,2-6H3,(H2,27,28,29,30);4,7-8,10,12,18,29H,1,5-6,9,11,13-14H2,2-3H3,(H2,24,25,26,27);4-5,8,10,13,18,29H,6,9,11-12,14-15H2,1-2H3,(H2,24,25,26,27);4-5,10-11,13,17H,1,6-9,12H2,2-3H3,(H2,23,24,25,26);4-6,11,13,17H,1,7-10,12H2,2-3H3,(H2,23,24,25,26);4-7,12,17H,1,8-11,13H2,2-3H3,(H2,22,23,24,25)/t20-;2*18-;;;/m000.../s1
• InChIKey: QYEPFHDUUPTORY-GGNZUOJLSA-N
• XLogP: 21.55
• TPSA: 580.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 43
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2482.10
LogP ≤ 5	21.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one?

The IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one (CID 160551938) is tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one.

What is the SMILES notation for tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one?

The canonical SMILES for tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one is C=C(C)S(=O)(=O)Cc1ccccc1Nc1nc(NC2CCC(=O)CC2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(NC2CCC(=O)CC2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)ncc1C.C=CC(=O)Cc1ccc(C)cc1Nc1nc(NC2CCC(=O)CC2)ncc1C.C=CC(=O)Cc1ccc(C)cc1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C.CC#CC(=O)Cc1ccccc1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C.

What is the InChIKey of tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one?

The InChIKey is QYEPFHDUUPTORY-GGNZUOJLSA-N. The full InChI is InChI=1S/C26H35N5O3.C23H29N5O3.C23H27N5O3.2C22H26N4O2.C21H26N4O3S/c1-7-21(32)14-19-13-17(2)10-11-22(19)29-23-18(3)15-27-24(30-23)28-20-9-8-12-31(16-20)25(33)34-26(4,5)6;1-4-19(30)11-17-8-7-15(2)10-20(17)26-22-16(3)12-24-23(27-22)25-18-6-5-9-28(13-18)21(31)14-29;1-3-7-19(30)12-17-8-4-5-10-20(17)26-22-16(2)13-24-23(27-22)25-18-9-6-11-28(14-18)21(31)15-29;1-4-18(27)12-16-11-14(2)5-10-20(16)25-21-15(3)13-23-22(26-21)24-17-6-8-19(28)9-7-17;1-4-18(27)12-16-6-5-14(2)11-20(16)25-21-15(3)13-23-22(26-21)24-17-7-9-19(28)10-8-17;1-14(2)29(27,28)13-16-6-4-5-7-19(16)24-20-15(3)12-22-21(25-20)23-17-8-10-18(26)11-9-17/h7,10-11,13,15,20H,1,8-9,12,14,16H2,2-6H3,(H2,27,28,29,30);4,7-8,10,12,18,29H,1,5-6,9,11,13-14H2,2-3H3,(H2,24,25,26,27);4-5,8,10,13,18,29H,6,9,11-12,14-15H2,1-2H3,(H2,24,25,26,27);4-5,10-11,13,17H,1,6-9,12H2,2-3H3,(H2,23,24,25,26);4-6,11,13,17H,1,7-10,12H2,2-3H3,(H2,23,24,25,26);4-7,12,17H,1,8-11,13H2,2-3H3,(H2,22,23,24,25)/t20-;2*18-;;;/m000.../s1.

What are the key properties of tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one?

tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one has a molecular weight of 2482.10 g/mol, XLogP of 21.55, 43 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 160551938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).