4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C26H34FN5O4S — CID 89495771

IUPAC4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)c(F)c3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H34FN5O4S/c1-2-3-10-28-26-29-16-21-22(17-32(25(21)30-26)19-5-7-20(33)8-6-19)18-4-9-24(23(27)15-18)37(34,35)31-11-13-36-14-12-31/h4,9,15-17,19-20,33H,2-3,5-8,10-14H2,1H3,(H,28,29,30)
InChIKeyVEFDEIILCRXHNC-UHFFFAOYSA-N
MW531.65 g/mol
LogP3.95
Rot. Bonds8

About 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 89495771) has the molecular formula C26H34FN5O4S and a molecular weight of 531.65 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID89495771
Molecular FormulaC26H34FN5O4S
Molecular Weight531.65 g/mol
Exact Mass531.23
IUPAC Name4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)c(F)c3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H34FN5O4S/c1-2-3-10-28-26-29-16-21-22(17-32(25(21)30-26)19-5-7-20(33)8-6-19)18-4-9-24(23(27)15-18)37(34,35)31-11-13-36-14-12-31/h4,9,15-17,19-20,33H,2-3,5-8,10-14H2,1H3,(H,28,29,30)
InChIKeyVEFDEIILCRXHNC-UHFFFAOYSA-N
XLogP3.95
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.95
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 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 89495771) is 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)c(F)c3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is VEFDEIILCRXHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O4S/c1-2-3-10-28-26-29-16-21-22(17-32(25(21)30-26)19-5-7-20(33)8-6-19)18-4-9-24(23(27)15-18)37(34,35)31-11-13-36-14-12-31/h4,9,15-17,19-20,33H,2-3,5-8,10-14H2,1H3,(H,28,29,30).
What are the key properties of 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 531.65 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 89495771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).