N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine

C28H35N7O2 — CID 127046442

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C28H35N7O2/c1-18-15-35(16-19(2)34(18)3)22-8-9-25-26(13-22)29-17-30-28(25)31-27-12-21(32-33-27)7-6-20-10-23(36-4)14-24(11-20)37-5/h8-14,17-19H,6-7,15-16H2,1-5H3,(H2,29,30,31,32,33)/t18-,19+
InChIKeyYZGHBQVWFXWJBG-KDURUIRLSA-N
MW501.64 g/mol
LogP4.43
Rot. Bonds8

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine (PubChem CID 127046442) 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-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine
PubChem CID127046442
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C28H35N7O2/c1-18-15-35(16-19(2)34(18)3)22-8-9-25-26(13-22)29-17-30-28(25)31-27-12-21(32-33-27)7-6-20-10-23(36-4)14-24(11-20)37-5/h8-14,17-19H,6-7,15-16H2,1-5H3,(H2,29,30,31,32,33)/t18-,19+
InChIKeyYZGHBQVWFXWJBG-KDURUIRLSA-N
XLogP4.43
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine (CID 127046442) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine is COc1cc(CCc2cc(Nc3ncnc4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc34)n[nH]2)cc(OC)c1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine?
The InChIKey is YZGHBQVWFXWJBG-KDURUIRLSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-18-15-35(16-19(2)34(18)3)22-8-9-25-26(13-22)29-17-30-28(25)31-27-12-21(32-33-27)7-6-20-10-23(36-4)14-24(11-20)37-5/h8-14,17-19H,6-7,15-16H2,1-5H3,(H2,29,30,31,32,33)/t18-,19+.
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine has a molecular weight of 501.64 g/mol, XLogP of 4.43, 8 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-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 127046442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).