(2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide

C32H40FN7O4S — CID 71289208

IUPAC(2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N[C@H](C(=O)Nc4ccc(F)cc4)C(C)C)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H40FN7O4S/c1-4-5-18-34-32-35-19-27-29(38-40(30(27)37-32)24-12-14-25(41)15-13-24)21-6-16-26(17-7-21)45(43,44)39-28(20(2)3)31(42)36-23-10-8-22(33)9-11-23/h6-11,16-17,19-20,24-25,28,39,41H,4-5,12-15,18H2,1-3H3,(H,36,42)(H,34,35,37)/t24?,25?,28-/m0/s1
InChIKeyZWHOFHKXLDBNLZ-KBMIILLGSA-N
MW637.78 g/mol
LogP5.26
Rot. Bonds12

About (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide

(2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide (PubChem CID 71289208) has the molecular formula C32H40FN7O4S and a molecular weight of 637.78 g/mol. Its IUPAC name is (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide
PubChem CID71289208
Molecular FormulaC32H40FN7O4S
Molecular Weight637.78 g/mol
Exact Mass637.28
IUPAC Name(2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N[C@H](C(=O)Nc4ccc(F)cc4)C(C)C)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H40FN7O4S/c1-4-5-18-34-32-35-19-27-29(38-40(30(27)37-32)24-12-14-25(41)15-13-24)21-6-16-26(17-7-21)45(43,44)39-28(20(2)3)31(42)36-23-10-8-22(33)9-11-23/h6-11,16-17,19-20,24-25,28,39,41H,4-5,12-15,18H2,1-3H3,(H,36,42)(H,34,35,37)/t24?,25?,28-/m0/s1
InChIKeyZWHOFHKXLDBNLZ-KBMIILLGSA-N
XLogP5.26
TPSA151.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide (CID 71289208) is (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N[C@H](C(=O)Nc4ccc(F)cc4)C(C)C)cc3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide?
The InChIKey is ZWHOFHKXLDBNLZ-KBMIILLGSA-N. The full InChI is InChI=1S/C32H40FN7O4S/c1-4-5-18-34-32-35-19-27-29(38-40(30(27)37-32)24-12-14-25(41)15-13-24)21-6-16-26(17-7-21)45(43,44)39-28(20(2)3)31(42)36-23-10-8-22(33)9-11-23/h6-11,16-17,19-20,24-25,28,39,41H,4-5,12-15,18H2,1-3H3,(H,36,42)(H,34,35,37)/t24?,25?,28-/m0/s1.
What are the key properties of (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide?
(2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide has a molecular weight of 637.78 g/mol, XLogP of 5.26, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]-N-(4-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 71289208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).