1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C31H32ClFN6O — CID 153292446

About 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 153292446) has the molecular formula C31H32ClFN6O and a molecular weight of 559.09 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 153292446
• Molecular Formula: C31H32ClFN6O
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.23
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=c1\nc(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc2n1-c1ccccc1C(C)C
• InChI: InChI=1S/C31H32ClFN6O/c1-6-27(40)37-16-20(5)38(17-19(37)4)29-23-15-24(32)28(22-12-7-9-13-25(22)33)35-30(23)39(31(34)36-29)26-14-10-8-11-21(26)18(2)3/h6-15,18-20,34H,1,16-17H2,2-5H3/b34-31+/t19-,20+/m1/s1
• InChIKey: OSQIYNNPBQHFEC-FCMXPPJBSA-N
• XLogP: 6.09
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 153292446) is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is [H]/N=c1\nc(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc2n1-c1ccccc1C(C)C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is OSQIYNNPBQHFEC-FCMXPPJBSA-N. The full InChI is InChI=1S/C31H32ClFN6O/c1-6-27(40)37-16-20(5)38(17-19(37)4)29-23-15-24(32)28(22-12-7-9-13-25(22)33)35-30(23)39(31(34)36-29)26-14-10-8-11-21(26)18(2)3/h6-15,18-20,34H,1,16-17H2,2-5H3/b34-31+/t19-,20+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 559.09 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-imino-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 153292446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).