N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

C28H29N7O3 — CID 175011403

About N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 175011403) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
• PubChem CID: 175011403
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(C5OCCNC5CN)cc4OC)nc23)c1
• InChI: InChI=1S/C28H29N7O3/c1-3-25(36)33-19-9-10-30-22(14-19)20-6-4-5-18-16-32-28(35-26(18)20)34-21-8-7-17(13-24(21)37-2)27-23(15-29)31-11-12-38-27/h3-10,13-14,16,23,27,31H,1,11-12,15,29H2,2H3,(H,30,33,36)(H,32,34,35)
• InChIKey: WSGUNZTUTRGROD-UHFFFAOYSA-N
• XLogP: 3.56
• 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	3.56
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-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 175011403) is N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(C5OCCNC5CN)cc4OC)nc23)c1.

What is the InChIKey of N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

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

What are the key properties of N-[2-[2-[4-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

N-[2-[2-[4-[3-(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 3.56, 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-[3-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 175011403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).