7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one

C30H32FN7O2 — CID 146235059

About 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one

7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one (PubChem CID 146235059) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one.

Molecular Properties

• Compound Name: 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one
• PubChem CID: 146235059
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(C)nc23)[C@@H](C)C1
• InChI: InChI=1S/C30H32FN7O2/c1-7-23(39)36-14-15-37(19(5)16-36)28-26-29(34-25(20(6)33-26)21-10-8-9-11-22(21)31)38(30(40)35-28)27-18(4)12-13-32-24(27)17(2)3/h7-13,17,19H,1,14-16H2,2-6H3/t19-/m0/s1
• InChIKey: BOYSLWZJKPHACT-IBGZPJMESA-N
• XLogP: 4.34
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
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-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one?

The IUPAC name of 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one (CID 146235059) is 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one.

What is the SMILES notation for 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one?

The canonical SMILES for 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(C)nc23)[C@@H](C)C1.

What is the InChIKey of 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one?

The InChIKey is BOYSLWZJKPHACT-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-7-23(39)36-14-15-37(19(5)16-36)28-26-29(34-25(20(6)33-26)21-10-8-9-11-22(21)31)38(30(40)35-28)27-18(4)12-13-32-24(27)17(2)3/h7-13,17,19H,1,14-16H2,2-6H3/t19-/m0/s1.

What are the key properties of 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one?

7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one has a molecular weight of 541.63 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-fluorophenyl)-6-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one is sourced from PubChem (CID 146235059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).