4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide

C19H15ClN6O — CID 108777718

IUPAC4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H15ClN6O/c20-14-2-1-3-15(8-14)26-19-16(10-25-26)18(23-11-24-19)22-9-12-4-6-13(7-5-12)17(21)27/h1-8,10-11H,9H2,(H2,21,27)(H,22,23,24)
InChIKeyRQMKGWCCUQLYCR-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.18
Rot. Bonds5

About 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide

4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide (PubChem CID 108777718) has the molecular formula C19H15ClN6O and a molecular weight of 378.82 g/mol. Its IUPAC name is 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
PubChem CID108777718
Molecular FormulaC19H15ClN6O
Molecular Weight378.82 g/mol
Exact Mass378.10
IUPAC Name4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H15ClN6O/c20-14-2-1-3-15(8-14)26-19-16(10-25-26)18(23-11-24-19)22-9-12-4-6-13(7-5-12)17(21)27/h1-8,10-11H,9H2,(H2,21,27)(H,22,23,24)
InChIKeyRQMKGWCCUQLYCR-UHFFFAOYSA-N
XLogP3.18
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866423
1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298
1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 108775789
1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 5213859
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695
1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 17017238
1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol
CID 70986581
2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43235572
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7475896
ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate
CID 108773589

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide?
The IUPAC name of 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide (CID 108777718) is 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide is NC(=O)c1ccc(CNc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide?
The InChIKey is RQMKGWCCUQLYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O/c20-14-2-1-3-15(8-14)26-19-16(10-25-26)18(23-11-24-19)22-9-12-4-6-13(7-5-12)17(21)27/h1-8,10-11H,9H2,(H2,21,27)(H,22,23,24).
What are the key properties of 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide?
4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide has a molecular weight of 378.82 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 108777718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).