3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C21H21N5 — CID 54584456

IUPAC3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2cccc(Cc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C21H21N5/c1-14(2)26-21-18(20(22)23-13-24-21)19(25-26)17-10-6-9-16(12-17)11-15-7-4-3-5-8-15/h3-10,12-14H,11H2,1-2H3,(H2,22,23,24)
InChIKeyPFDOYRBDNTWQJP-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.25
Rot. Bonds4

About 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 54584456) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID54584456
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2cccc(Cc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C21H21N5/c1-14(2)26-21-18(20(22)23-13-24-21)19(25-26)17-10-6-9-16(12-17)11-15-7-4-3-5-8-15/h3-10,12-14H,11H2,1-2H3,(H2,22,23,24)
InChIKeyPFDOYRBDNTWQJP-UHFFFAOYSA-N
XLogP4.25
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 4878
5-Cyclopropyl-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-4-pyrimidinamine
CID 9798973
Decoglurant
CID 71533696
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
CID 1400
(R)-Zinc-3573
CID 95882507
4-Amino-1-phenylpyrazolo(3,4-d)pyrimidine
CID 4879
1-(tert-Butyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 10492061
Unc569
CID 53355503
1,2,4-Triazolo(3,4-a)phthalazine, 6-phenyl-
CID 97338
7-benzyl-5,6-dimethyl-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 3000181
Pyrazolo[1,5-b]pyridazine deriv. 37
CID 6539379
1-Tert-Butyl-3-[(3-Chlorophenyl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633494

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 54584456) is 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2cccc(Cc3ccccc3)c2)c2c(N)ncnc21.
What is the InChIKey of 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PFDOYRBDNTWQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-14(2)26-21-18(20(22)23-13-24-21)19(25-26)17-10-6-9-16(12-17)11-15-7-4-3-5-8-15/h3-10,12-14H,11H2,1-2H3,(H2,22,23,24).
What are the key properties of 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 343.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 54584456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).