1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide

C31H36FN7O4S — CID 71289209

IUPAC1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NC4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C31H36FN7O4S/c1-2-3-18-33-30-34-19-26-27(37-39(28(26)36-30)23-10-12-24(40)13-11-23)20-4-14-25(15-5-20)44(42,43)38-31(16-17-31)29(41)35-22-8-6-21(32)7-9-22/h4-9,14-15,19,23-24,38,40H,2-3,10-13,16-18H2,1H3,(H,35,41)(H,33,34,36)
InChIKeyIZGICYGTZMRGMC-UHFFFAOYSA-N
MW621.74 g/mol
LogP4.77
Rot. Bonds11

About 1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide

1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 71289209) has the molecular formula C31H36FN7O4S and a molecular weight of 621.74 g/mol. Its IUPAC name is 1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID71289209
Molecular FormulaC31H36FN7O4S
Molecular Weight621.74 g/mol
Exact Mass621.25
IUPAC Name1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NC4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C31H36FN7O4S/c1-2-3-18-33-30-34-19-26-27(37-39(28(26)36-30)23-10-12-24(40)13-11-23)20-4-14-25(15-5-20)44(42,43)38-31(16-17-31)29(41)35-22-8-6-21(32)7-9-22/h4-9,14-15,19,23-24,38,40H,2-3,10-13,16-18H2,1H3,(H,35,41)(H,33,34,36)
InChIKeyIZGICYGTZMRGMC-UHFFFAOYSA-N
XLogP4.77
TPSA151.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.74
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide (CID 71289209) is 1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)NC4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is IZGICYGTZMRGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4S/c1-2-3-18-33-30-34-19-26-27(37-39(28(26)36-30)23-10-12-24(40)13-11-23)20-4-14-25(15-5-20)44(42,43)38-31(16-17-31)29(41)35-22-8-6-21(32)7-9-22/h4-9,14-15,19,23-24,38,40H,2-3,10-13,16-18H2,1H3,(H,35,41)(H,33,34,36).
What are the key properties of 1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide?
1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 621.74 g/mol, XLogP of 4.77, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 71289209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).