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

C21H20ClN5O2 — CID 127045747

IUPAC8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4c(Cl)cccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C21H20ClN5O2/c1-28-15-8-13(9-16(11-15)29-2)6-7-14-10-19(27-26-14)25-21-17-4-3-5-18(22)20(17)23-12-24-21/h3-5,8-12H,6-7H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyKICPMPKKPFQRJI-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.55
Rot. Bonds7

About 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine

8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine (PubChem CID 127045747) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine.

Molecular Properties

Compound Name8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
PubChem CID127045747
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4c(Cl)cccc34)n[nH]2)cc(OC)c1
InChIInChI=1S/C21H20ClN5O2/c1-28-15-8-13(9-16(11-15)29-2)6-7-14-10-19(27-26-14)25-21-17-4-3-5-18(22)20(17)23-12-24-21/h3-5,8-12H,6-7H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyKICPMPKKPFQRJI-UHFFFAOYSA-N
XLogP4.55
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine?
The IUPAC name of 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine (CID 127045747) is 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine.
What is the SMILES notation for 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine?
The canonical SMILES for 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine is COc1cc(CCc2cc(Nc3ncnc4c(Cl)cccc34)n[nH]2)cc(OC)c1.
What is the InChIKey of 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine?
The InChIKey is KICPMPKKPFQRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-28-15-8-13(9-16(11-15)29-2)6-7-14-10-19(27-26-14)25-21-17-4-3-5-18(22)20(17)23-12-24-21/h3-5,8-12H,6-7H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine?
8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine has a molecular weight of 409.88 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine is sourced from PubChem (CID 127045747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).