1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine

C22H29FN6 — CID 53355503

IUPAC1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)
InChIKeyOGEBRHQLRGFBNV-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.36
Rot. Bonds7

About 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 53355503) has the molecular formula C22H29FN6 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID53355503
Molecular FormulaC22H29FN6
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)
InChIKeyOGEBRHQLRGFBNV-UHFFFAOYSA-N
XLogP4.36
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 53355503) is 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine is CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is OGEBRHQLRGFBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27).
What are the key properties of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 396.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 53355503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).