6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide

C27H32ClN7O — CID 164767331

About 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide

6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide (PubChem CID 164767331) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide
• PubChem CID: 164767331
• Molecular Formula: C27H32ClN7O
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.24
• IUPAC Name: 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide
• SMILES: CCn1ncc(CN(C)C(=O)c2nc(-c3cc(C)cc(NCCNC)c3)nc3ccc(Cl)cc23)c1C
• InChI: InChI=1S/C27H32ClN7O/c1-6-35-18(3)20(15-31-35)16-34(5)27(36)25-23-14-21(28)7-8-24(23)32-26(33-25)19-11-17(2)12-22(13-19)30-10-9-29-4/h7-8,11-15,29-30H,6,9-10,16H2,1-5H3
• InChIKey: USKCAQVLSHDPAG-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide?

The IUPAC name of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide (CID 164767331) is 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide.

What is the SMILES notation for 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide?

The canonical SMILES for 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide is CCn1ncc(CN(C)C(=O)c2nc(-c3cc(C)cc(NCCNC)c3)nc3ccc(Cl)cc23)c1C.

What is the InChIKey of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide?

The InChIKey is USKCAQVLSHDPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-6-35-18(3)20(15-31-35)16-34(5)27(36)25-23-14-21(28)7-8-24(23)32-26(33-25)19-11-17(2)12-22(13-19)30-10-9-29-4/h7-8,11-15,29-30H,6,9-10,16H2,1-5H3.

What are the key properties of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide?

6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide is sourced from PubChem (CID 164767331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).