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

C30H29ClFN5O3 — CID 146254503

About 6-chloro-7-(3-fluorophenoxy)-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-(3-fluorophenoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254503) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is 6-chloro-7-(3-fluorophenoxy)-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-(3-fluorophenoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254503
• Molecular Formula: C30H29ClFN5O3
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.19
• IUPAC Name: 6-chloro-7-(3-fluorophenoxy)-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(Oc4cccc(F)c4)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H29ClFN5O3/c1-5-26(38)35-13-14-36(19(4)17-35)27-23-16-24(31)29(40-21-10-8-9-20(32)15-21)33-28(23)37(30(39)34-27)25-12-7-6-11-22(25)18(2)3/h5-12,15-16,18-19H,1,13-14,17H2,2-4H3/t19-/m0/s1
• InChIKey: DEEFMLNRJGIRCP-IBGZPJMESA-N
• XLogP: 5.71
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	5.71
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-(3-fluorophenoxy)-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-(3-fluorophenoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254503) is 6-chloro-7-(3-fluorophenoxy)-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-(3-fluorophenoxy)-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-(3-fluorophenoxy)-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(Oc4cccc(F)c4)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-(3-fluorophenoxy)-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 DEEFMLNRJGIRCP-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c1-5-26(38)35-13-14-36(19(4)17-35)27-23-16-24(31)29(40-21-10-8-9-20(32)15-21)33-28(23)37(30(39)34-27)25-12-7-6-11-22(25)18(2)3/h5-12,15-16,18-19H,1,13-14,17H2,2-4H3/t19-/m0/s1.

What are the key properties of 6-chloro-7-(3-fluorophenoxy)-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-(3-fluorophenoxy)-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 562.05 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(3-fluorophenoxy)-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 146254503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).