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

C28H35N7O2 — CID 127045974

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C(C)C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C28H35N7O2/c1-19(2)34-9-11-35(12-10-34)22-7-8-25-26(16-22)29-18-30-28(25)31-27-15-21(32-33-27)6-5-20-13-23(36-3)17-24(14-20)37-4/h7-8,13-19H,5-6,9-12H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyIHAJBNBGASGRPK-UHFFFAOYSA-N
MW501.64 g/mol
LogP4.43
Rot. Bonds9

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

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 127045974) 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-propan-2-ylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine
PubChem CID127045974
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C(C)C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C28H35N7O2/c1-19(2)34-9-11-35(12-10-34)22-7-8-25-26(16-22)29-18-30-28(25)31-27-15-21(32-33-27)6-5-20-13-23(36-3)17-24(14-20)37-4/h7-8,13-19H,5-6,9-12H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyIHAJBNBGASGRPK-UHFFFAOYSA-N
XLogP4.43
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
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-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine (CID 127045974) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine is COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C(C)C)CC5)ccc34)n[nH]2)cc(OC)c1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is IHAJBNBGASGRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-19(2)34-9-11-35(12-10-34)22-7-8-25-26(16-22)29-18-30-28(25)31-27-15-21(32-33-27)6-5-20-13-23(36-3)17-24(14-20)37-4/h7-8,13-19H,5-6,9-12H2,1-4H3,(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-propan-2-ylpiperazin-1-yl)quinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 501.64 g/mol, XLogP of 4.43, 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-propan-2-ylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 127045974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).