1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C20H18ClN5 — CID 51476768

IUPAC1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(N[C@@H](C)c4ccccc4)ncnc32)cc1Cl
InChIInChI=1S/C20H18ClN5/c1-13-8-9-16(10-18(13)21)26-20-17(11-24-26)19(22-12-23-20)25-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,22,23,25)/t14-/m0/s1
InChIKeySTASWFFNNXUULG-AWEZNQCLSA-N
MW363.85 g/mol
LogP4.95
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 51476768) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID51476768
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(N[C@@H](C)c4ccccc4)ncnc32)cc1Cl
InChIInChI=1S/C20H18ClN5/c1-13-8-9-16(10-18(13)21)26-20-17(11-24-26)19(22-12-23-20)25-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,22,23,25)/t14-/m0/s1
InChIKeySTASWFFNNXUULG-AWEZNQCLSA-N
XLogP4.95
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 41476156
1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017502
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017519
N-(3-chloro-4-methylphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4531059
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)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 17017541
1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017510
N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide
CID 18851852
N-(3,3-diphenylpropyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 8549579
N-benzhydryl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 27557651
1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 41427946

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 51476768) is 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(N[C@@H](C)c4ccccc4)ncnc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is STASWFFNNXUULG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18ClN5/c1-13-8-9-16(10-18(13)21)26-20-17(11-24-26)19(22-12-23-20)25-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,22,23,25)/t14-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 363.85 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 51476768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).