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

C21H20ClN5O2 — CID 127047298

IUPAC5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cccc(Cl)c34)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)25-21-20-17(22)4-3-5-18(20)23-12-24-21/h3-5,8-12H,6-7H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyVSDVMFVGCGLIFS-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.55
Rot. Bonds7

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

5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine (PubChem CID 127047298) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
PubChem CID127047298
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
SMILESCOc1cc(CCc2cc(Nc3ncnc4cccc(Cl)c34)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)25-21-20-17(22)4-3-5-18(20)23-12-24-21/h3-5,8-12H,6-7H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyVSDVMFVGCGLIFS-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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Related Compounds

4-N-(3-chlorophenyl)-3-N-[(3-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327837
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327841
7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
CID 127047969
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 127045945
N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 127045946
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 127045973
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-propan-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 127045974
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine
CID 127046432
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-amine
CID 127046442
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 127046443
2-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 127046448
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-amine
CID 127046609

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine?
The IUPAC name of 5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine (CID 127047298) is 5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine.
What is the SMILES notation for 5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine?
The canonical SMILES for 5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine is COc1cc(CCc2cc(Nc3ncnc4cccc(Cl)c34)n[nH]2)cc(OC)c1.
What is the InChIKey of 5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine?
The InChIKey is VSDVMFVGCGLIFS-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)25-21-20-17(22)4-3-5-18(20)23-12-24-21/h3-5,8-12H,6-7H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine?
5-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 5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine is sourced from PubChem (CID 127047298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).