1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H18ClN5 — CID 59633494

IUPAC1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C16H18ClN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
InChIKeyVYDBKDXQXXHCLQ-UHFFFAOYSA-N
MW315.81 g/mol
LogP3.41
Rot. Bonds2

About 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633494) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633494
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C16H18ClN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
InChIKeyVYDBKDXQXXHCLQ-UHFFFAOYSA-N
XLogP3.41
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633494) is 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VYDBKDXQXXHCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 315.81 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).