N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

C28H29N7O3 — CID 175010452

About N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 175010452) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
• PubChem CID: 175010452
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(C5(CN)CNCCO5)cc4OC)nc23)c1
• InChI: InChI=1S/C28H29N7O3/c1-3-25(36)33-20-9-10-31-23(14-20)21-6-4-5-18-15-32-27(35-26(18)21)34-22-8-7-19(13-24(22)37-2)28(16-29)17-30-11-12-38-28/h3-10,13-15,30H,1,11-12,16-17,29H2,2H3,(H,31,33,36)(H,32,34,35)
• InChIKey: DNOHNQNELNQFLL-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 136.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 175010452) is N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(C5(CN)CNCCO5)cc4OC)nc23)c1.

What is the InChIKey of N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The InChIKey is DNOHNQNELNQFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-3-25(36)33-20-9-10-31-23(14-20)21-6-4-5-18-15-32-27(35-26(18)21)34-22-8-7-19(13-24(22)37-2)28(16-29)17-30-11-12-38-28/h3-10,13-15,30H,1,11-12,16-17,29H2,2H3,(H,31,33,36)(H,32,34,35).

What are the key properties of N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 511.59 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 175010452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).