N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine

C26H25ClN6O4 — CID 146469906

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine (PubChem CID 146469906) has the molecular formula C26H25ClN6O4 and a molecular weight of 520.98 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine
• PubChem CID: 146469906
• Molecular Formula: C26H25ClN6O4
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine
• SMILES: CN1CCC(COc2cc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C26H25ClN6O4/c1-32-9-7-17(13-32)14-36-25-12-22-20(11-23(25)33(34)35)26(30-16-29-22)31-18-5-6-24(21(27)10-18)37-15-19-4-2-3-8-28-19/h2-6,8,10-12,16-17H,7,9,13-15H2,1H3,(H,29,30,31)
• InChIKey: ODEOKRLSJHXFRR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 115.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine (CID 146469906) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine is CN1CCC(COc2cc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3cc2[N+](=O)[O-])C1.

What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine?

The InChIKey is ODEOKRLSJHXFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4/c1-32-9-7-17(13-32)14-36-25-12-22-20(11-23(25)33(34)35)26(30-16-29-22)31-18-5-6-24(21(27)10-18)37-15-19-4-2-3-8-28-19/h2-6,8,10-12,16-17H,7,9,13-15H2,1H3,(H,29,30,31).

What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine?

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine has a molecular weight of 520.98 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[(1-methylpyrrolidin-3-yl)methoxy]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 146469906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).