N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide

C31H32FN9O2 — CID 177117321

About N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide

N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide (PubChem CID 177117321) has the molecular formula C31H32FN9O2 and a molecular weight of 581.66 g/mol. Its IUPAC name is N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide
• PubChem CID: 177117321
• Molecular Formula: C31H32FN9O2
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.27
• IUPAC Name: N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccc6c(c5)nnn6C)c(C)c4F)c3n2)CC1(C)C
• InChI: InChI=1S/C31H32FN9O2/c1-6-27(42)36-25-13-14-41(16-31(25,3)4)26-12-9-21-29(37-26)30(34-17-33-21)35-20-8-11-24(18(2)28(20)32)43-19-7-10-23-22(15-19)38-39-40(23)5/h6-12,15,17,25H,1,13-14,16H2,2-5H3,(H,36,42)(H,33,34,35)
• InChIKey: VOQQRQFWVMATNB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide?

The IUPAC name of N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide (CID 177117321) is N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide?

The canonical SMILES for N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccc6c(c5)nnn6C)c(C)c4F)c3n2)CC1(C)C.

What is the InChIKey of N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide?

The InChIKey is VOQQRQFWVMATNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O2/c1-6-27(42)36-25-13-14-41(16-31(25,3)4)26-12-9-21-29(37-26)30(34-17-33-21)35-20-8-11-24(18(2)28(20)32)43-19-7-10-23-22(15-19)38-39-40(23)5/h6-12,15,17,25H,1,13-14,16H2,2-5H3,(H,36,42)(H,33,34,35).

What are the key properties of N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide?

N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide has a molecular weight of 581.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 177117321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).