(2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol

C15H16ClN5O — CID 41476156

IUPAC(2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1ccc(-n2ncc3c(NC[C@H](C)O)ncnc32)cc1Cl
InChIInChI=1S/C15H16ClN5O/c1-9-3-4-11(5-13(9)16)21-15-12(7-20-21)14(18-8-19-15)17-6-10(2)22/h3-5,7-8,10,22H,6H2,1-2H3,(H,17,18,19)/t10-/m0/s1
InChIKeyNFAAVAMQQWLMPO-JTQLQIEISA-N
MW317.78 g/mol
LogP2.57
Rot. Bonds4

About (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol

(2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 41476156) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
PubChem CID41476156
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name(2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1ccc(-n2ncc3c(NC[C@H](C)O)ncnc32)cc1Cl
InChIInChI=1S/C15H16ClN5O/c1-9-3-4-11(5-13(9)16)21-15-12(7-20-21)14(18-8-19-15)17-6-10(2)22/h3-5,7-8,10,22H,6H2,1-2H3,(H,17,18,19)/t10-/m0/s1
InChIKeyNFAAVAMQQWLMPO-JTQLQIEISA-N
XLogP2.57
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 7205599
1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017502
1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 51476768
N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide
CID 18851852
1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017492
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017519
N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017563
1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017510
N-[(2R)-butan-2-yl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 51476762
N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476106
1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 41427946
N-(3-chloro-4-methylphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4531059

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol (CID 41476156) is (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol is Cc1ccc(-n2ncc3c(NC[C@H](C)O)ncnc32)cc1Cl.
What is the InChIKey of (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is NFAAVAMQQWLMPO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-9-3-4-11(5-13(9)16)21-15-12(7-20-21)14(18-8-19-15)17-6-10(2)22/h3-5,7-8,10,22H,6H2,1-2H3,(H,17,18,19)/t10-/m0/s1.
What are the key properties of (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
(2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 317.78 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 41476156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).