1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H17ClFN5 — CID 59633546

IUPAC1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Cc2cccc(Cl)c2F)c2c(N)ncnc21
InChIInChI=1S/C16H17ClFN5/c1-16(2,3)23-15-12(14(19)20-8-21-15)11(22-23)7-9-5-4-6-10(17)13(9)18/h4-6,8H,7H2,1-3H3,(H2,19,20,21)
InChIKeyGBHGMHXJCONSRT-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.55
Rot. Bonds2

About 1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633546) has the molecular formula C16H17ClFN5 and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633546
Molecular FormulaC16H17ClFN5
Molecular Weight333.80 g/mol
Exact Mass333.12
IUPAC Name1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Cc2cccc(Cl)c2F)c2c(N)ncnc21
InChIInChI=1S/C16H17ClFN5/c1-16(2,3)23-15-12(14(19)20-8-21-15)11(22-23)7-9-5-4-6-10(17)13(9)18/h4-6,8H,7H2,1-3H3,(H2,19,20,21)
InChIKeyGBHGMHXJCONSRT-UHFFFAOYSA-N
XLogP3.55
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.55
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-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633546) is 1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(Cc2cccc(Cl)c2F)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GBHGMHXJCONSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5/c1-16(2,3)23-15-12(14(19)20-8-21-15)11(22-23)7-9-5-4-6-10(17)13(9)18/h4-6,8H,7H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 333.80 g/mol, XLogP of 3.55, 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-chloro-2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).