7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one

C30H31FN6O3 — CID 140956845

About 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one (PubChem CID 140956845) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one.

Molecular Properties

• Compound Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one
• PubChem CID: 140956845
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(C)nc23)[C@@H](C)C1
• InChI: InChI=1S/C30H31FN6O3/c1-6-24(39)35-14-15-36(18(4)16-35)28-27-29(33-26(19(5)32-27)25-21(31)11-9-13-23(25)38)37(30(40)34-28)22-12-8-7-10-20(22)17(2)3/h6-13,17-18,38H,1,14-16H2,2-5H3/t18-/m0/s1
• InChIKey: ISRHAZVOUHXRSN-SFHVURJKSA-N
• XLogP: 4.34
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one?

The IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one (CID 140956845) is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one.

What is the SMILES notation for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one?

The canonical SMILES for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(C)nc23)[C@@H](C)C1.

What is the InChIKey of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one?

The InChIKey is ISRHAZVOUHXRSN-SFHVURJKSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-6-24(39)35-14-15-36(18(4)16-35)28-27-29(33-26(19(5)32-27)25-21(31)11-9-13-23(25)38)37(30(40)34-28)22-12-8-7-10-20(22)17(2)3/h6-13,17-18,38H,1,14-16H2,2-5H3/t18-/m0/s1.

What are the key properties of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one?

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one has a molecular weight of 542.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one is sourced from PubChem (CID 140956845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).