tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane

C124H153BCl10FN26O15P — CID 159710047

About tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane

tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane (PubChem CID 159710047) has the molecular formula C124H153BCl10FN26O15P and a molecular weight of 2663.07 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane
• PubChem CID: 159710047
• Molecular Formula: C124H153BCl10FN26O15P
• Molecular Weight: 2663.07 g/mol
• Exact Mass: 2656.87
• IUPAC Name: tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane
• SMILES: C.C.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.CC1(C)OB(c2c(N)cccc2F)OC1(C)C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.P
• InChI: InChI=1S/C27H33Cl2N5O3.C24H26Cl2N6O2.3C16H14Cl2N4O2.C12H17BFNO2.C10H20N2O2.3CH4.H3P/c1-15(2)18-10-8-9-16(3)21(18)34-24-19(13-20(28)22(29)30-24)23(31-25(34)35)33-12-11-32(14-17(33)4)26(36)37-27(5,6)7;1-6-18(33)30-9-10-31(15(5)12-30)22-16-11-17(25)21(26)28-23(16)32(24(34)29-22)20-14(4)7-8-27-19(20)13(2)3;3*1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;;;;/h8-10,13,15,17H,11-12,14H2,1-7H3;6-8,11,13,15H,1,9-10,12H2,2-5H3;3*4-7H,1-3H3,(H,21,23,24);5-7H,15H2,1-4H3;8,11H,5-7H2,1-4H3;3*1H4;1H3/t17-;15-;;;;;8-;;;;/m00....0..../s1
• InChIKey: MYSKHQUGKXVKCI-XAXJMIEGSA-N
• XLogP: 24.61
• TPSA: 492.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 14
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2663.07
LogP ≤ 5	24.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane?

The IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane (CID 159710047) is tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane.

What is the SMILES notation for tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane?

The canonical SMILES for tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane is C.C.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.CC1(C)OB(c2c(N)cccc2F)OC1(C)C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.P.

What is the InChIKey of tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane?

The InChIKey is MYSKHQUGKXVKCI-XAXJMIEGSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3.C24H26Cl2N6O2.3C16H14Cl2N4O2.C12H17BFNO2.C10H20N2O2.3CH4.H3P/c1-15(2)18-10-8-9-16(3)21(18)34-24-19(13-20(28)22(29)30-24)23(31-25(34)35)33-12-11-32(14-17(33)4)26(36)37-27(5,6)7;1-6-18(33)30-9-10-31(15(5)12-30)22-16-11-17(25)21(26)28-23(16)32(24(34)29-22)20-14(4)7-8-27-19(20)13(2)3;3*1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;;;;/h8-10,13,15,17H,11-12,14H2,1-7H3;6-8,11,13,15H,1,9-10,12H2,2-5H3;3*4-7H,1-3H3,(H,21,23,24);5-7H,15H2,1-4H3;8,11H,5-7H2,1-4H3;3*1H4;1H3/t17-;15-;;;;;8-;;;;/m00....0..../s1.

What are the key properties of tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane?

tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane has a molecular weight of 2663.07 g/mol, XLogP of 24.61, 14 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6,7-dichloro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tris(6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;phosphane is sourced from PubChem (CID 159710047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).