6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

C31H31Cl2N5O3 — CID 146254341

About 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254341) has the molecular formula C31H31Cl2N5O3 and a molecular weight of 592.53 g/mol. Its IUPAC name is 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254341
• Molecular Formula: C31H31Cl2N5O3
• Molecular Weight: 592.53 g/mol
• Exact Mass: 591.18
• IUPAC Name: 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4cc(OC)ccc4Cl)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H31Cl2N5O3/c1-6-27(39)36-13-14-37(19(4)17-36)29-23-16-25(33)28(22-15-20(41-5)11-12-24(22)32)34-30(23)38(31(40)35-29)26-10-8-7-9-21(26)18(2)3/h6-12,15-16,18-19H,1,13-14,17H2,2-5H3/t19-/m0/s1
• InChIKey: WIGPHKMQPSDQES-IBGZPJMESA-N
• XLogP: 6.11
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254341) is 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4cc(OC)ccc4Cl)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is WIGPHKMQPSDQES-IBGZPJMESA-N. The full InChI is InChI=1S/C31H31Cl2N5O3/c1-6-27(39)36-13-14-37(19(4)17-36)29-23-16-25(33)28(22-15-20(41-5)11-12-24(22)32)34-30(23)38(31(40)35-29)26-10-8-7-9-21(26)18(2)3/h6-12,15-16,18-19H,1,13-14,17H2,2-5H3/t19-/m0/s1.

What are the key properties of 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 592.53 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).