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

C27H32ClN7O2 — CID 127046448

IUPAC2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
SMILESCCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nc(Cl)nc3c2)CC1
InChIInChI=1S/C27H32ClN7O2/c1-4-34-9-11-35(12-10-34)20-7-8-23-24(16-20)29-27(28)31-26(23)30-25-15-19(32-33-25)6-5-18-13-21(36-2)17-22(14-18)37-3/h7-8,13-17H,4-6,9-12H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyKLVPBLIMTASWJW-UHFFFAOYSA-N
MW522.05 g/mol
LogP4.69
Rot. Bonds9

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

2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 127046448) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
PubChem CID127046448
Molecular FormulaC27H32ClN7O2
Molecular Weight522.05 g/mol
Exact Mass521.23
IUPAC Name2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
SMILESCCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nc(Cl)nc3c2)CC1
InChIInChI=1S/C27H32ClN7O2/c1-4-34-9-11-35(12-10-34)20-7-8-23-24(16-20)29-27(28)31-26(23)30-25-15-19(32-33-25)6-5-18-13-21(36-2)17-22(14-18)37-3/h7-8,13-17H,4-6,9-12H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyKLVPBLIMTASWJW-UHFFFAOYSA-N
XLogP4.69
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of 2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine (CID 127046448) is 2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for 2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine is CCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nc(Cl)nc3c2)CC1.
What is the InChIKey of 2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is KLVPBLIMTASWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2/c1-4-34-9-11-35(12-10-34)20-7-8-23-24(16-20)29-27(28)31-26(23)30-25-15-19(32-33-25)6-5-18-13-21(36-2)17-22(14-18)37-3/h7-8,13-17H,4-6,9-12H2,1-3H3,(H2,29,30,31,32,33).
What are the key properties of 2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 522.05 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 127046448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).