tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide

C113H140BCl12FN36O14 — CID 158555593

About tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide

tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide (PubChem CID 158555593) has the molecular formula C113H140BCl12FN36O14 and a molecular weight of 2681.85 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
• PubChem CID: 158555593
• Molecular Formula: C113H140BCl12FN36O14
• Molecular Weight: 2681.85 g/mol
• Exact Mass: 2674.77
• IUPAC Name: tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3N(C)C)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.CC(C)c1ncnc(N(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CC(C)c1ncnc(N(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CC(C)c1ncnc(N(C)C)c1N.CC(C)c1ncnc(N(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.OB(O)c1ccccc1F
• InChI: InChI=1S/C26H34Cl2N8O3.C24H28Cl2N8O2.C16H17Cl3N6O2.C16H16Cl2N6O2.C10H20N2O2.C9H16N4.C6H6BFO2.C6H3Cl3N2O/c1-14(2)18-19(23(33(7)8)30-13-29-18)36-22-16(11-17(27)20(28)31-22)21(32-24(36)37)35-10-9-34(12-15(35)3)25(38)39-26(4,5)6;1-7-17(35)32-8-9-33(14(4)11-32)21-15-10-16(25)20(26)29-22(15)34(24(36)30-21)19-18(13(2)3)27-12-28-23(19)31(5)6;1-7(2)10-11(14(25(3)4)21-6-20-10)22-16(27)24-15(26)8-5-9(17)13(19)23-12(8)18;1-7(2)10-11(14(23(3)4)20-6-19-10)24-13-8(15(25)22-16(24)26)5-9(17)12(18)21-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6(2)8-7(10)9(13(3)4)12-5-11-8;8-6-4-2-1-3-5(6)7(9)10;7-3-1-2(6(10)12)4(8)11-5(3)9/h11,13-15H,9-10,12H2,1-8H3;7,10,12-14H,1,8-9,11H2,2-6H3;5-7H,1-4H3,(H2,22,24,26,27);5-7H,1-4H3,(H,22,25,26);8,11H,5-7H2,1-4H3;5-6H,10H2,1-4H3;1-4,9-10H;1H,(H2,10,12)/t15-;14-;;;8-;;;/m00..0.../s1
• InChIKey: HQGGZKUGQOLZHG-JWTCYMTESA-N
• XLogP: 18.26
• TPSA: 599.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 20
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2681.85
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?

The IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide (CID 158555593) is tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide.

What is the SMILES notation for tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?

The canonical SMILES for tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3N(C)C)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.CC(C)c1ncnc(N(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CC(C)c1ncnc(N(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CC(C)c1ncnc(N(C)C)c1N.CC(C)c1ncnc(N(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.OB(O)c1ccccc1F.

What is the InChIKey of tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?

The InChIKey is HQGGZKUGQOLZHG-JWTCYMTESA-N. The full InChI is InChI=1S/C26H34Cl2N8O3.C24H28Cl2N8O2.C16H17Cl3N6O2.C16H16Cl2N6O2.C10H20N2O2.C9H16N4.C6H6BFO2.C6H3Cl3N2O/c1-14(2)18-19(23(33(7)8)30-13-29-18)36-22-16(11-17(27)20(28)31-22)21(32-24(36)37)35-10-9-34(12-15(35)3)25(38)39-26(4,5)6;1-7-17(35)32-8-9-33(14(4)11-32)21-15-10-16(25)20(26)29-22(15)34(24(36)30-21)19-18(13(2)3)27-12-28-23(19)31(5)6;1-7(2)10-11(14(25(3)4)21-6-20-10)22-16(27)24-15(26)8-5-9(17)13(19)23-12(8)18;1-7(2)10-11(14(23(3)4)20-6-19-10)24-13-8(15(25)22-16(24)26)5-9(17)12(18)21-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6(2)8-7(10)9(13(3)4)12-5-11-8;8-6-4-2-1-3-5(6)7(9)10;7-3-1-2(6(10)12)4(8)11-5(3)9/h11,13-15H,9-10,12H2,1-8H3;7,10,12-14H,1,8-9,11H2,2-6H3;5-7H,1-4H3,(H2,22,24,26,27);5-7H,1-4H3,(H,22,25,26);8,11H,5-7H2,1-4H3;5-6H,10H2,1-4H3;1-4,9-10H;1H,(H2,10,12)/t15-;14-;;;8-;;;/m00..0.../s1.

What are the key properties of tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?

tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide has a molecular weight of 2681.85 g/mol, XLogP of 18.26, 20 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione;4-N,4-N-dimethyl-6-propan-2-ylpyrimidine-4,5-diamine;(2-fluorophenyl)boronic acid;2,5,6-trichloro-N-[[4-(dimethylamino)-6-propan-2-ylpyrimidin-5-yl]carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide is sourced from PubChem (CID 158555593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).