1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

C27H38FN7O — CID 71289198

IUPAC1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCOCC4)c(F)c3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C27H38FN7O/c1-2-3-10-30-27-31-16-23-25(33-35(26(23)32-27)17-19-4-8-22(29)9-5-19)20-6-7-21(24(28)15-20)18-34-11-13-36-14-12-34/h6-7,15-16,19,22H,2-5,8-14,17-18,29H2,1H3,(H,30,31,32)
InChIKeyZNMDSXRLDNVRKI-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.19
Rot. Bonds9

About 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 71289198) has the molecular formula C27H38FN7O and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID71289198
Molecular FormulaC27H38FN7O
Molecular Weight495.65 g/mol
Exact Mass495.31
IUPAC Name1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCOCC4)c(F)c3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C27H38FN7O/c1-2-3-10-30-27-31-16-23-25(33-35(26(23)32-27)17-19-4-8-22(29)9-5-19)20-6-7-21(24(28)15-20)18-34-11-13-36-14-12-34/h6-7,15-16,19,22H,2-5,8-14,17-18,29H2,1H3,(H,30,31,32)
InChIKeyZNMDSXRLDNVRKI-UHFFFAOYSA-N
XLogP4.19
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.19
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-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 71289198) is 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is CCCCNc1ncc2c(-c3ccc(CN4CCOCC4)c(F)c3)nn(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is ZNMDSXRLDNVRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O/c1-2-3-10-30-27-31-16-23-25(33-35(26(23)32-27)17-19-4-8-22(29)9-5-19)20-6-7-21(24(28)15-20)18-34-11-13-36-14-12-34/h6-7,15-16,19,22H,2-5,8-14,17-18,29H2,1H3,(H,30,31,32).
What are the key properties of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 495.65 g/mol, XLogP of 4.19, 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-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 71289198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).