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

C28H35N7O3 — CID 127047843

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine
SMILESCOCCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)ncnc3c2)CC1
InChIInChI=1S/C28H35N7O3/c1-36-13-12-34-8-10-35(11-9-34)22-6-7-25-26(17-22)29-19-30-28(25)31-27-16-21(32-33-27)5-4-20-14-23(37-2)18-24(15-20)38-3/h6-7,14-19H,4-5,8-13H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyQLCYPZXKQOONPS-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.67
Rot. Bonds11

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

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine (PubChem CID 127047843) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine
PubChem CID127047843
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine
SMILESCOCCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)ncnc3c2)CC1
InChIInChI=1S/C28H35N7O3/c1-36-13-12-34-8-10-35(11-9-34)22-6-7-25-26(17-22)29-19-30-28(25)31-27-16-21(32-33-27)5-4-20-14-23(37-2)18-24(15-20)38-3/h6-7,14-19H,4-5,8-13H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyQLCYPZXKQOONPS-UHFFFAOYSA-N
XLogP3.67
TPSA100.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine (CID 127047843) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine is COCCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)ncnc3c2)CC1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine?
The InChIKey is QLCYPZXKQOONPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-36-13-12-34-8-10-35(11-9-34)22-6-7-25-26(17-22)29-19-30-28(25)31-27-16-21(32-33-27)5-4-20-14-23(37-2)18-24(15-20)38-3/h6-7,14-19H,4-5,8-13H2,1-3H3,(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-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine has a molecular weight of 517.63 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 127047843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).