1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H18ClN5 — CID 7205400

IUPAC1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1Cl
InChIInChI=1S/C20H18ClN5/c1-14-7-8-16(11-18(14)21)26-20-17(12-25-26)19(23-13-24-20)22-10-9-15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,22,23,24)
InChIKeySFMVRMUHWFAQNQ-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.43
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 7205400) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID7205400
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1Cl
InChIInChI=1S/C20H18ClN5/c1-14-7-8-16(11-18(14)21)26-20-17(12-25-26)19(23-13-24-20)22-10-9-15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,22,23,24)
InChIKeySFMVRMUHWFAQNQ-UHFFFAOYSA-N
XLogP4.43
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 7205400) is 1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SFMVRMUHWFAQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5/c1-14-7-8-16(11-18(14)21)26-20-17(12-25-26)19(23-13-24-20)22-10-9-15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,22,23,24).
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chloro-4-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 363.85 g/mol, XLogP of 4.43, 5 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-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 7205400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).