(E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

C31H32FN9O3 — CID 170170574

About (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

(E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (PubChem CID 170170574) has the molecular formula C31H32FN9O3 and a molecular weight of 597.66 g/mol. Its IUPAC name is (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• PubChem CID: 170170574
• Molecular Formula: C31H32FN9O3
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.26
• IUPAC Name: (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• SMILES: CNc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3OC)c2cc1NC(=O)/C(F)=C\C1CCCN1C
• InChI: InChI=1S/C31H32FN9O3/c1-18-10-26(28(43-4)15-27(18)44-20-7-9-41-29(12-20)35-17-37-41)38-30-21-13-25(24(33-2)14-23(21)34-16-36-30)39-31(42)22(32)11-19-6-5-8-40(19)3/h7,9-17,19,33H,5-6,8H2,1-4H3,(H,39,42)(H,34,36,38)/b22-11+
• InChIKey: CJGKCHOJJUFSPL-SSDVNMTOSA-N
• XLogP: 5.45
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The IUPAC name of (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (CID 170170574) is (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The canonical SMILES for (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is CNc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3OC)c2cc1NC(=O)/C(F)=C\C1CCCN1C.

What is the InChIKey of (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The InChIKey is CJGKCHOJJUFSPL-SSDVNMTOSA-N. The full InChI is InChI=1S/C31H32FN9O3/c1-18-10-26(28(43-4)15-27(18)44-20-7-9-41-29(12-20)35-17-37-41)38-30-21-13-25(24(33-2)14-23(21)34-16-36-30)39-31(42)22(32)11-19-6-5-8-40(19)3/h7,9-17,19,33H,5-6,8H2,1-4H3,(H,39,42)(H,34,36,38)/b22-11+.

What are the key properties of (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

(E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide has a molecular weight of 597.66 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 170170574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).