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

C32H36FN7O3 — CID 71289212

IUPAC1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCCCCNc1ncc2c(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H36FN7O3/c1-2-3-18-34-31-35-19-26-27(39-40(28(26)38-31)24-12-14-25(41)15-13-24)20-4-8-22(9-5-20)36-29(42)32(16-17-32)30(43)37-23-10-6-21(33)7-11-23/h4-11,19,24-25,41H,2-3,12-18H2,1H3,(H,36,42)(H,37,43)(H,34,35,38)
InChIKeyGTKFLVJXKMSEHG-UHFFFAOYSA-N
MW585.68 g/mol
LogP5.68
Rot. Bonds10

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

1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 71289212) has the molecular formula C32H36FN7O3 and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID71289212
Molecular FormulaC32H36FN7O3
Molecular Weight585.68 g/mol
Exact Mass585.29
IUPAC Name1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCCCCNc1ncc2c(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H36FN7O3/c1-2-3-18-34-31-35-19-26-27(39-40(28(26)38-31)24-12-14-25(41)15-13-24)20-4-8-22(9-5-20)36-29(42)32(16-17-32)30(43)37-23-10-6-21(33)7-11-23/h4-11,19,24-25,41H,2-3,12-18H2,1H3,(H,36,42)(H,37,43)(H,34,35,38)
InChIKeyGTKFLVJXKMSEHG-UHFFFAOYSA-N
XLogP5.68
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 71289212) is 1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCCCNc1ncc2c(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is GTKFLVJXKMSEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O3/c1-2-3-18-34-31-35-19-26-27(39-40(28(26)38-31)24-12-14-25(41)15-13-24)20-4-8-22(9-5-20)36-29(42)32(16-17-32)30(43)37-23-10-6-21(33)7-11-23/h4-11,19,24-25,41H,2-3,12-18H2,1H3,(H,36,42)(H,37,43)(H,34,35,38).
What are the key properties of 1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 585.68 g/mol, XLogP of 5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71289212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).