N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine

C34H38N6O — CID 122470372

About N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine

N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine (PubChem CID 122470372) has the molecular formula C34H38N6O and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
• PubChem CID: 122470372
• Molecular Formula: C34H38N6O
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
• SMILES: Cc1ccc(CCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1
• InChI: InChI=1S/C34H38N6O/c1-25-6-8-26(9-7-25)12-16-37-34-30-11-10-28(22-33(30)38-24-39-34)41-23-27-14-19-40(20-15-27)21-18-36-32-13-17-35-31-5-3-2-4-29(31)32/h2-11,13,17,22,24,27H,12,14-16,18-21,23H2,1H3,(H,35,36)(H,37,38,39)
• InChIKey: UVZGCZHMLCLMAY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 75.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine?

The IUPAC name of N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine (CID 122470372) is N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine.

What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine?

The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine is Cc1ccc(CCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1.

What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine?

The InChIKey is UVZGCZHMLCLMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O/c1-25-6-8-26(9-7-25)12-16-37-34-30-11-10-28(22-33(30)38-24-39-34)41-23-27-14-19-40(20-15-27)21-18-36-32-13-17-35-31-5-3-2-4-29(31)32/h2-11,13,17,22,24,27H,12,14-16,18-21,23H2,1H3,(H,35,36)(H,37,38,39).

What are the key properties of N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine?

N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine has a molecular weight of 546.72 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 122470372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).