4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide

C33H38N6O4 — CID 44532178

About 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide

4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide (PubChem CID 44532178) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide
• PubChem CID: 44532178
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide
• SMILES: COc1cc2nc(NCC3CCN(C(=O)c4ccc(-c5ccc(C(=O)N(C)C)cc5C)cc4)CC3)nc(N)c2cc1OC
• InChI: InChI=1S/C33H38N6O4/c1-20-16-24(31(40)38(2)3)10-11-25(20)22-6-8-23(9-7-22)32(41)39-14-12-21(13-15-39)19-35-33-36-27-18-29(43-5)28(42-4)17-26(27)30(34)37-33/h6-11,16-18,21H,12-15,19H2,1-5H3,(H3,34,35,36,37)
• InChIKey: QKMZUHUDLRKONM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 122.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide?

The IUPAC name of 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide (CID 44532178) is 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide.

What is the SMILES notation for 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide?

The canonical SMILES for 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide is COc1cc2nc(NCC3CCN(C(=O)c4ccc(-c5ccc(C(=O)N(C)C)cc5C)cc4)CC3)nc(N)c2cc1OC.

What is the InChIKey of 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide?

The InChIKey is QKMZUHUDLRKONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-20-16-24(31(40)38(2)3)10-11-25(20)22-6-8-23(9-7-22)32(41)39-14-12-21(13-15-39)19-35-33-36-27-18-29(43-5)28(42-4)17-26(27)30(34)37-33/h6-11,16-18,21H,12-15,19H2,1-5H3,(H3,34,35,36,37).

What are the key properties of 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide?

4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide has a molecular weight of 582.71 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]piperidine-1-carbonyl]phenyl]-N,N,3-trimethylbenzamide is sourced from PubChem (CID 44532178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).