(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C30H29ClFN5O5 — CID 146234890

About (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146234890) has the molecular formula C30H29ClFN5O5 and a molecular weight of 594.04 g/mol. Its IUPAC name is (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 146234890
• Molecular Formula: C30H29ClFN5O5
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.18
• IUPAC Name: (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: COC(=O)c1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C30H29ClFN5O5/c1-16(2)18-9-7-10-20(28(38)42-4)25(18)37-27-21(14-22(31)24(33-27)19-8-5-6-11-23(19)32)26(34-29(37)39)36-13-12-35(30(40)41)15-17(36)3/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,40,41)/t17-/m0/s1
• InChIKey: LPJBJYWCQQUMCB-KRWDZBQOSA-N
• XLogP: 5.34
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146234890) is (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is COC(=O)c1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.

What is the InChIKey of (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is LPJBJYWCQQUMCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H29ClFN5O5/c1-16(2)18-9-7-10-20(28(38)42-4)25(18)37-27-21(14-22(31)24(33-27)19-8-5-6-11-23(19)32)26(34-29(37)39)36-13-12-35(30(40)41)15-17(36)3/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,40,41)/t17-/m0/s1.

What are the key properties of (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 594.04 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146234890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).