N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine

C28H35N7O2 — CID 127047295

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine (PubChem CID 127047295) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine
• PubChem CID: 127047295
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine
• SMILES: CCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nc(C)nc3c2)CC1
• InChI: InChI=1S/C28H35N7O2/c1-5-34-10-12-35(13-11-34)22-8-9-25-26(17-22)29-19(2)30-28(25)31-27-16-21(32-33-27)7-6-20-14-23(36-3)18-24(15-20)37-4/h8-9,14-18H,5-7,10-13H2,1-4H3,(H2,29,30,31,32,33)
• InChIKey: SZVRXGFRYNFABI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 91.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine?

The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine (CID 127047295) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine.

What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine?

The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine is CCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nc(C)nc3c2)CC1.

What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine?

The InChIKey is SZVRXGFRYNFABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-5-34-10-12-35(13-11-34)22-8-9-25-26(17-22)29-19(2)30-28(25)31-27-16-21(32-33-27)7-6-20-14-23(36-3)18-24(15-20)37-4/h8-9,14-18H,5-7,10-13H2,1-4H3,(H2,29,30,31,32,33).

What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine?

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine has a molecular weight of 501.64 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)-2-methylquinazolin-4-amine is sourced from PubChem (CID 127047295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).