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

C31H38FN7O — CID 71289144

IUPAC1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNC1CCC(Cn2nc(-c3ccc(N4CCOCC4)cc3)c3cnc(NCCCc4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C31H38FN7O/c32-25-9-3-22(4-10-25)2-1-15-34-31-35-20-28-29(24-7-13-27(14-8-24)38-16-18-40-19-17-38)37-39(30(28)36-31)21-23-5-11-26(33)12-6-23/h3-4,7-10,13-14,20,23,26H,1-2,5-6,11-12,15-19,21,33H2,(H,34,35,36)
InChIKeyWFBDLOLBHRKROB-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.03
Rot. Bonds9

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

1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 71289144) has the molecular formula C31H38FN7O and a molecular weight of 543.69 g/mol. Its IUPAC name is 1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID71289144
Molecular FormulaC31H38FN7O
Molecular Weight543.69 g/mol
Exact Mass543.31
IUPAC Name1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNC1CCC(Cn2nc(-c3ccc(N4CCOCC4)cc3)c3cnc(NCCCc4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C31H38FN7O/c32-25-9-3-22(4-10-25)2-1-15-34-31-35-20-28-29(24-7-13-27(14-8-24)38-16-18-40-19-17-38)37-39(30(28)36-31)21-23-5-11-26(33)12-6-23/h3-4,7-10,13-14,20,23,26H,1-2,5-6,11-12,15-19,21,33H2,(H,34,35,36)
InChIKeyWFBDLOLBHRKROB-UHFFFAOYSA-N
XLogP5.03
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 71289144) is 1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is NC1CCC(Cn2nc(-c3ccc(N4CCOCC4)cc3)c3cnc(NCCCc4ccc(F)cc4)nc32)CC1.
What is the InChIKey of 1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is WFBDLOLBHRKROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O/c32-25-9-3-22(4-10-25)2-1-15-34-31-35-20-28-29(24-7-13-27(14-8-24)38-16-18-40-19-17-38)37-39(30(28)36-31)21-23-5-11-26(33)12-6-23/h3-4,7-10,13-14,20,23,26H,1-2,5-6,11-12,15-19,21,33H2,(H,34,35,36).
What are the key properties of 1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 543.69 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 71289144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).