(3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide

C32H38FN9O4 — CID 145052545

About (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide

(3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide (PubChem CID 145052545) has the molecular formula C32H38FN9O4 and a molecular weight of 631.71 g/mol. Its IUPAC name is (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide
• PubChem CID: 145052545
• Molecular Formula: C32H38FN9O4
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.30
• IUPAC Name: (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide
• SMILES: COCCNC(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C32H38FN9O4/c1-44-15-9-35-32(43)42-10-8-29(27(33)18-42)46-28-7-2-22(16-23(28)17-34)30-36-21-37-31(39-30)38-24-3-5-25(6-4-24)40-11-13-41(14-12-40)26-19-45-20-26/h2-7,16,21,26-27,29H,8-15,18-20H2,1H3,(H,35,43)(H,36,37,38,39)/t27-,29?/m1/s1
• InChIKey: FSMHXZZFIBIERO-SCBLGKRXSA-N
• XLogP: 2.82
• TPSA: 141.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide?

The IUPAC name of (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide (CID 145052545) is (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide.

What is the SMILES notation for (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide?

The canonical SMILES for (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide is COCCNC(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide?

The InChIKey is FSMHXZZFIBIERO-SCBLGKRXSA-N. The full InChI is InChI=1S/C32H38FN9O4/c1-44-15-9-35-32(43)42-10-8-29(27(33)18-42)46-28-7-2-22(16-23(28)17-34)30-36-21-37-31(39-30)38-24-3-5-25(6-4-24)40-11-13-41(14-12-40)26-19-45-20-26/h2-7,16,21,26-27,29H,8-15,18-20H2,1H3,(H,35,43)(H,36,37,38,39)/t27-,29?/m1/s1.

What are the key properties of (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide?

(3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide has a molecular weight of 631.71 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide is sourced from PubChem (CID 145052545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).