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

C31H31FN8O4 — CID 169230625

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

(E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide (PubChem CID 169230625) has the molecular formula C31H31FN8O4 and a molecular weight of 598.64 g/mol. Its IUPAC name is (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
• PubChem CID: 169230625
• Molecular Formula: C31H31FN8O4
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.25
• IUPAC Name: (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
• SMILES: COc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3OC)c2cc1NC(=O)/C(F)=C\[C@@H]1CCCN1C
• InChI: InChI=1S/C31H31FN8O4/c1-18-10-24(28(43-4)15-26(18)44-20-7-9-40-29(12-20)34-17-36-40)37-30-21-13-25(27(42-3)14-23(21)33-16-35-30)38-31(41)22(32)11-19-6-5-8-39(19)2/h7,9-17,19H,5-6,8H2,1-4H3,(H,38,41)(H,33,35,37)/b22-11+/t19-/m0/s1
• InChIKey: GIIWGKZZCSFFNP-QKXOWGBTSA-N
• XLogP: 5.42
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
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-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide (CID 169230625) is (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide is COc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3OC)c2cc1NC(=O)/C(F)=C\[C@@H]1CCCN1C.

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

The InChIKey is GIIWGKZZCSFFNP-QKXOWGBTSA-N. The full InChI is InChI=1S/C31H31FN8O4/c1-18-10-24(28(43-4)15-26(18)44-20-7-9-40-29(12-20)34-17-36-40)37-30-21-13-25(27(42-3)14-23(21)33-16-35-30)38-31(41)22(32)11-19-6-5-8-39(19)2/h7,9-17,19H,5-6,8H2,1-4H3,(H,38,41)(H,33,35,37)/b22-11+/t19-/m0/s1.

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

(E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide has a molecular weight of 598.64 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 169230625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).