WHFRMAQWWFYAEB-UHFFFAOYSA-N

C₂₉H₃₅ClF₄N₈O₂ — CID 162619742

About WHFRMAQWWFYAEB-UHFFFAOYSA-N

WHFRMAQWWFYAEB-UHFFFAOYSA-N (PubChem CID 162619742) has the molecular formula C₂₉H₃₅ClF₄N₈O₂ and a molecular weight of 639.10 g/mol. Its IUPAC name is 7-(6-amino-5-chloro-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: WHFRMAQWWFYAEB-UHFFFAOYSA-N
• PubChem CID: 162619742
• Molecular Formula: C₂₉H₃₅ClF₄N₈O₂
• Molecular Weight: 639.10 g/mol
• Exact Mass: 638.25
• IUPAC Name: 7-(6-amino-5-chloro-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(=O)n(C4=C(F)C=CC(Cl)C4(C)N)c(C(F)(F)F)cc23)CC1
• InChI: InChI=1S/C29H35ClF4N8O2/c1-5-22(43)39-10-12-40(13-11-39)25-18-14-21(29(32,33)34)42(24-19(31)8-9-20(30)28(24,4)35)26(44)23(18)36-27(37-25)41-15-17(16-41)38(6-2)7-3/h5,8-9,14,17,20H,1,6-7,10-13,15-16,35H2,2-4H3
• InChIKey: WHFRMAQWWFYAEB-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 103.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.10
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of WHFRMAQWWFYAEB-UHFFFAOYSA-N?

The IUPAC name of WHFRMAQWWFYAEB-UHFFFAOYSA-N (CID 162619742) is 7-(6-amino-5-chloro-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-[3-(diethylamino)azetidin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for WHFRMAQWWFYAEB-UHFFFAOYSA-N?

The canonical SMILES for WHFRMAQWWFYAEB-UHFFFAOYSA-N is C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(=O)n(C4=C(F)C=CC(Cl)C4(C)N)c(C(F)(F)F)cc23)CC1.

What is the InChIKey of WHFRMAQWWFYAEB-UHFFFAOYSA-N?

The InChIKey is WHFRMAQWWFYAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF4N8O2/c1-5-22(43)39-10-12-40(13-11-39)25-18-14-21(29(32,33)34)42(24-19(31)8-9-20(30)28(24,4)35)26(44)23(18)36-27(37-25)41-15-17(16-41)38(6-2)7-3/h5,8-9,14,17,20H,1,6-7,10-13,15-16,35H2,2-4H3.

What are the key properties of WHFRMAQWWFYAEB-UHFFFAOYSA-N?

WHFRMAQWWFYAEB-UHFFFAOYSA-N has a molecular weight of 639.10 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for WHFRMAQWWFYAEB-UHFFFAOYSA-N is sourced from PubChem (CID 162619742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162619742 — identifiers, structure, computed properties (public domain)

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