6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide

C27H24ClN5O — CID 87630600

About 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide

6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 87630600) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 87630600
• Molecular Formula: C27H24ClN5O
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.17
• IUPAC Name: 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: O=C(c1ccc(Cl)nc1)N(Cc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1)C1CC1
• InChI: InChI=1S/C27H24ClN5O/c28-25-11-5-20(14-29-25)27(34)33(22-8-9-22)15-17-2-1-3-18(12-17)19-4-10-24-23(13-19)26(31-16-30-24)32-21-6-7-21/h1-5,10-14,16,21-22H,6-9,15H2,(H,30,31,32)
• InChIKey: RFYHOXBXUZLXPO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide (CID 87630600) is 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide is O=C(c1ccc(Cl)nc1)N(Cc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1)C1CC1.

What is the InChIKey of 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is RFYHOXBXUZLXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c28-25-11-5-20(14-29-25)27(34)33(22-8-9-22)15-17-2-1-3-18(12-17)19-4-10-24-23(13-19)26(31-16-30-24)32-21-6-7-21/h1-5,10-14,16,21-22H,6-9,15H2,(H,30,31,32).

What are the key properties of 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide?

6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 469.98 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 87630600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).