tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide

C123H153Cl11N22O14 — CID 157098837

About tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide

tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide (PubChem CID 157098837) has the molecular formula C123H153Cl11N22O14 and a molecular weight of 2553.70 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
• PubChem CID: 157098837
• Molecular Formula: C123H153Cl11N22O14
• Molecular Weight: 2553.70 g/mol
• Exact Mass: 2546.85
• IUPAC Name: tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide
• SMILES: C1CCOC1.CCc1cccc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(N3CCCCC3)nc21.CCc1cccc(CC)c1N.CCc1cccc(CC)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
• InChI: InChI=1S/C32H43ClN6O3.C27H33Cl2N5O3.C17H16Cl3N3O2.C17H15Cl2N3O2.C10H20N2O2.C10H15N.C6H3Cl3N2O.C4H8O/c1-7-22-13-12-14-23(8-2)26(22)39-28-24(19-25(33)29(34-28)36-15-10-9-11-16-36)27(35-30(39)40)38-18-17-37(20-21(38)3)31(41)42-32(4,5)6;1-7-17-10-9-11-18(8-2)21(17)34-24-19(14-20(28)22(29)30-24)23(31-25(34)35)33-13-12-32(15-16(33)3)26(36)37-27(4,5)6;1-3-9-6-5-7-10(4-2)13(9)21-17(25)23-16(24)11-8-12(18)15(20)22-14(11)19;1-3-9-6-5-7-10(4-2)13(9)22-15-11(16(23)21-17(22)24)8-12(18)14(19)20-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-8-6-5-7-9(4-2)10(8)11;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2-4-5-3-1/h12-14,19,21H,7-11,15-18,20H2,1-6H3;9-11,14,16H,7-8,12-13,15H2,1-6H3;5-8H,3-4H2,1-2H3,(H2,21,23,24,25);5-8H,3-4H2,1-2H3,(H,21,23,24);8,11H,5-7H2,1-4H3;5-7H,3-4,11H2,1-2H3;1H,(H2,10,12);1-4H2/t21-;16-;;;8-;;;/m00..0.../s1
• InChIKey: AFNHMSZFCMEHQP-MHSFOPSISA-N
• XLogP: 26.83
• TPSA: 436.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2553.70
LogP ≤ 5	26.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?

The IUPAC name of tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide (CID 157098837) is tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide.

What is the SMILES notation for tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?

The canonical SMILES for tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide is C1CCOC1.CCc1cccc(CC)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(N3CCCCC3)nc21.CCc1cccc(CC)c1N.CCc1cccc(CC)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.

What is the InChIKey of tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?

The InChIKey is AFNHMSZFCMEHQP-MHSFOPSISA-N. The full InChI is InChI=1S/C32H43ClN6O3.C27H33Cl2N5O3.C17H16Cl3N3O2.C17H15Cl2N3O2.C10H20N2O2.C10H15N.C6H3Cl3N2O.C4H8O/c1-7-22-13-12-14-23(8-2)26(22)39-28-24(19-25(33)29(34-28)36-15-10-9-11-16-36)27(35-30(39)40)38-18-17-37(20-21(38)3)31(41)42-32(4,5)6;1-7-17-10-9-11-18(8-2)21(17)34-24-19(14-20(28)22(29)30-24)23(31-25(34)35)33-13-12-32(15-16(33)3)26(36)37-27(4,5)6;1-3-9-6-5-7-10(4-2)13(9)21-17(25)23-16(24)11-8-12(18)15(20)22-14(11)19;1-3-9-6-5-7-10(4-2)13(9)22-15-11(16(23)21-17(22)24)8-12(18)14(19)20-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-8-6-5-7-9(4-2)10(8)11;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2-4-5-3-1/h12-14,19,21H,7-11,15-18,20H2,1-6H3;9-11,14,16H,7-8,12-13,15H2,1-6H3;5-8H,3-4H2,1-2H3,(H2,21,23,24,25);5-8H,3-4H2,1-2H3,(H,21,23,24);8,11H,5-7H2,1-4H3;5-7H,3-4,11H2,1-2H3;1H,(H2,10,12);1-4H2/t21-;16-;;;8-;;;/m00..0.../s1.

What are the key properties of tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide?

tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide has a molecular weight of 2553.70 g/mol, XLogP of 26.83, 19 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6-chloro-1-(2,6-diethylphenyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6,7-dichloro-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6,7-dichloro-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-diethylaniline;oxolane;2,5,6-trichloro-N-[(2,6-diethylphenyl)carbamoyl]pyridine-3-carboxamide;2,5,6-trichloropyridine-3-carboxamide is sourced from PubChem (CID 157098837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).