N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine

C27H31Cl2N7O2 — CID 127045946

IUPACN-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
SMILESCCN1CCN(c2ccc3c(Nc4cc(CCc5c(Cl)c(OC)cc(OC)c5Cl)[nH]n4)ncnc3c2)CC1
InChIInChI=1S/C27H31Cl2N7O2/c1-4-35-9-11-36(12-10-35)18-6-8-19-21(14-18)30-16-31-27(19)32-24-13-17(33-34-24)5-7-20-25(28)22(37-2)15-23(38-3)26(20)29/h6,8,13-16H,4-5,7,9-12H2,1-3H3,(H2,30,31,32,33,34)
InChIKeyPTTBIZQLFMRTIQ-UHFFFAOYSA-N
MW556.50 g/mol
LogP5.35
Rot. Bonds9

About N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine

N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 127045946) has the molecular formula C27H31Cl2N7O2 and a molecular weight of 556.50 g/mol. Its IUPAC name is N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
PubChem CID127045946
Molecular FormulaC27H31Cl2N7O2
Molecular Weight556.50 g/mol
Exact Mass555.19
IUPAC NameN-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
SMILESCCN1CCN(c2ccc3c(Nc4cc(CCc5c(Cl)c(OC)cc(OC)c5Cl)[nH]n4)ncnc3c2)CC1
InChIInChI=1S/C27H31Cl2N7O2/c1-4-35-9-11-36(12-10-35)18-6-8-19-21(14-18)30-16-31-27(19)32-24-13-17(33-34-24)5-7-20-25(28)22(37-2)15-23(38-3)26(20)29/h6,8,13-16H,4-5,7,9-12H2,1-3H3,(H2,30,31,32,33,34)
InChIKeyPTTBIZQLFMRTIQ-UHFFFAOYSA-N
XLogP5.35
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine (CID 127045946) is N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine is CCN1CCN(c2ccc3c(Nc4cc(CCc5c(Cl)c(OC)cc(OC)c5Cl)[nH]n4)ncnc3c2)CC1.
What is the InChIKey of N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is PTTBIZQLFMRTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N7O2/c1-4-35-9-11-36(12-10-35)18-6-8-19-21(14-18)30-16-31-27(19)32-24-13-17(33-34-24)5-7-20-25(28)22(37-2)15-23(38-3)26(20)29/h6,8,13-16H,4-5,7,9-12H2,1-3H3,(H2,30,31,32,33,34).
What are the key properties of N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine?
N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 556.50 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 127045946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).