6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one

C30H31ClFN7O2 — CID 152810765

About 6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one

6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one (PubChem CID 152810765) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is 6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one
• PubChem CID: 152810765
• Molecular Formula: C30H31ClFN7O2
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.22
• IUPAC Name: 6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)nc23)C(C)C1
• InChI: InChI=1S/C30H31ClFN7O2/c1-7-22(40)37-14-18(5)38(19(6)15-37)29-25-28(35-24(27(31)34-25)20-10-8-9-11-21(20)32)39(30(41)36-29)26-17(4)12-13-33-23(26)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3
• InChIKey: SQYHKFZITHDHLN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	5.07
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 6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one?

The IUPAC name of 6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one (CID 152810765) is 6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one.

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

The canonical SMILES for 6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)nc23)C(C)C1.

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

The InChIKey is SQYHKFZITHDHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-7-22(40)37-14-18(5)38(19(6)15-37)29-25-28(35-24(27(31)34-25)20-10-8-9-11-21(20)32)39(30(41)36-29)26-17(4)12-13-33-23(26)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3.

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

6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one has a molecular weight of 576.08 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pteridin-2-one is sourced from PubChem (CID 152810765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).