tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate

C102H109Cl3F3N15O14 — CID 160871107

About tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate

tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate (PubChem CID 160871107) has the molecular formula C102H109Cl3F3N15O14 and a molecular weight of 1932.44 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate
• PubChem CID: 160871107
• Molecular Formula: C102H109Cl3F3N15O14
• Molecular Weight: 1932.44 g/mol
• Exact Mass: 1929.73
• IUPAC Name: tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(C(=O)OC)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.COC(=O)c1cc(C)c(-n2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)c1.Cc1cc(C(=O)O)cc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C35H39ClFN5O5.C34H37ClFN5O5.C33H33ClFN5O4/c1-19(2)24-16-22(32(43)46-8)15-20(3)29(24)42-31-25(17-26(36)28(38-31)23-11-9-10-12-27(23)37)30(39-33(42)44)41-14-13-40(18-21(41)4)34(45)47-35(5,6)7;1-18(2)23-15-21(31(42)43)14-19(3)28(23)41-30-24(16-25(35)27(37-30)22-10-8-9-11-26(22)36)29(38-32(41)44)40-13-12-39(17-20(40)4)33(45)46-34(5,6)7;1-7-27(41)38-12-13-39(20(5)17-38)30-24-16-25(34)28(22-10-8-9-11-26(22)35)36-31(24)40(33(43)37-30)29-19(4)14-21(32(42)44-6)15-23(29)18(2)3/h9-12,15-17,19,21H,13-14,18H2,1-8H3;8-11,14-16,18,20H,12-13,17H2,1-7H3,(H,42,43);7-11,14-16,18,20H,1,12-13,17H2,2-6H3/t21-;2*20-/m000/s1
• InChIKey: SLTPBURPUJNJAZ-XMDYFJQUSA-N
• XLogP: 19.40
• TPSA: 322.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1932.44
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate?

The IUPAC name of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate (CID 160871107) is tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate.

What is the SMILES notation for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate?

The canonical SMILES for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(C(=O)OC)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.COC(=O)c1cc(C)c(-n2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)c1.Cc1cc(C(=O)O)cc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.

What is the InChIKey of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate?

The InChIKey is SLTPBURPUJNJAZ-XMDYFJQUSA-N. The full InChI is InChI=1S/C35H39ClFN5O5.C34H37ClFN5O5.C33H33ClFN5O4/c1-19(2)24-16-22(32(43)46-8)15-20(3)29(24)42-31-25(17-26(36)28(38-31)23-11-9-10-12-27(23)37)30(39-33(42)44)41-14-13-40(18-21(41)4)34(45)47-35(5,6)7;1-18(2)23-15-21(31(42)43)14-19(3)28(23)41-30-24(16-25(35)27(37-30)22-10-8-9-11-26(22)36)29(38-32(41)44)40-13-12-39(17-20(40)4)33(45)46-34(5,6)7;1-7-27(41)38-12-13-39(20(5)17-38)30-24-16-25(34)28(22-10-8-9-11-26(22)35)36-31(24)40(33(43)37-30)29-19(4)14-21(32(42)44-6)15-23(29)18(2)3/h9-12,15-17,19,21H,13-14,18H2,1-8H3;8-11,14-16,18,20H,12-13,17H2,1-7H3,(H,42,43);7-11,14-16,18,20H,1,12-13,17H2,2-6H3/t21-;2*20-/m000/s1.

What are the key properties of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate?

tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate has a molecular weight of 1932.44 g/mol, XLogP of 19.40, 16 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methoxycarbonyl-2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoic acid;methyl 4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methyl-5-propan-2-ylbenzoate is sourced from PubChem (CID 160871107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).