(E)-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

C31H32N8O4 — CID 169230700

About (E)-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)-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 169230700) has the molecular formula C31H32N8O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is (E)-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)-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: 169230700
• Molecular Formula: C31H32N8O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.25
• IUPAC Name: (E)-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=C/[C@@H]1CCCN1C
• InChI: InChI=1S/C31H32N8O4/c1-19-12-24(28(42-4)16-26(19)43-21-9-11-39-29(13-21)33-18-35-39)37-31-22-14-25(27(41-3)15-23(22)32-17-34-31)36-30(40)8-7-20-6-5-10-38(20)2/h7-9,11-18,20H,5-6,10H2,1-4H3,(H,36,40)(H,32,34,37)/b8-7+/t20-/m0/s1
• InChIKey: FDLAFNLMGKKRGM-DUIUGDAFSA-N
• XLogP: 5.12
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.12
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)-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)-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 169230700) is (E)-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)-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)-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=C/[C@@H]1CCCN1C.

What is the InChIKey of (E)-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 FDLAFNLMGKKRGM-DUIUGDAFSA-N. The full InChI is InChI=1S/C31H32N8O4/c1-19-12-24(28(42-4)16-26(19)43-21-9-11-39-29(13-21)33-18-35-39)37-31-22-14-25(27(41-3)15-23(22)32-17-34-31)36-30(40)8-7-20-6-5-10-38(20)2/h7-9,11-18,20H,5-6,10H2,1-4H3,(H,36,40)(H,32,34,37)/b8-7+/t20-/m0/s1.

What are the key properties of (E)-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)-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 580.65 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-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 169230700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).