(3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C34H33N7O3 — CID 175271273

About (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175271273) has the molecular formula C34H33N7O3 and a molecular weight of 587.68 g/mol. Its IUPAC name is (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 175271273
• Molecular Formula: C34H33N7O3
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.26
• IUPAC Name: (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[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(C#N)c(-c3cccc4cccc(C)c34)nc21
• InChI: InChI=1S/C34H33N7O3/c1-19(2)28-30(21(4)12-13-36-28)41-32-26(31(38-33(41)42)40-15-14-39(34(43)44)18-22(40)5)16-24(17-35)29(37-32)25-11-7-10-23-9-6-8-20(3)27(23)25/h6-13,16,19,22H,14-15,18H2,1-5H3,(H,43,44)/t22-/m0/s1
• InChIKey: LPUBKRVSRHKFLC-QFIPXVFZSA-N
• XLogP: 5.80
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175271273) is (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[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(C#N)c(-c3cccc4cccc(C)c34)nc21.

What is the InChIKey of (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is LPUBKRVSRHKFLC-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H33N7O3/c1-19(2)28-30(21(4)12-13-36-28)41-32-26(31(38-33(41)42)40-15-14-39(34(43)44)18-22(40)5)16-24(17-35)29(37-32)25-11-7-10-23-9-6-8-20(3)27(23)25/h6-13,16,19,22H,14-15,18H2,1-5H3,(H,43,44)/t22-/m0/s1.

What are the key properties of (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

(3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 587.68 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175271273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).