(3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C31H34N6O3 — CID 175307325

About (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175307325) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 175307325
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(C3CC3)c(-c3ccccc3)nc21
• InChI: InChI=1S/C31H34N6O3/c1-18(2)25-27(19(3)12-13-32-25)37-29-24(16-23(21-10-11-21)26(33-29)22-8-6-5-7-9-22)28(34-30(37)38)36-15-14-35(31(39)40)17-20(36)4/h5-9,12-13,16,18,20-21H,10-11,14-15,17H2,1-4H3,(H,39,40)/t20-/m0/s1
• InChIKey: ZLGVWVVUQCISEM-FQEVSTJZSA-N
• XLogP: 5.34
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175307325) is (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(C3CC3)c(-c3ccccc3)nc21.

What is the InChIKey of (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is ZLGVWVVUQCISEM-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-18(2)25-27(19(3)12-13-32-25)37-29-24(16-23(21-10-11-21)26(33-29)22-8-6-5-7-9-22)28(34-30(37)38)36-15-14-35(31(39)40)17-20(36)4/h5-9,12-13,16,18,20-21H,10-11,14-15,17H2,1-4H3,(H,39,40)/t20-/m0/s1.

What are the key properties of (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

(3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 538.65 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175307325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).