4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C27H35F2N5O3S — CID 89495747

IUPAC4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC(F)(F)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H35F2N5O3S/c1-2-3-14-30-26-31-17-23-24(18-34(25(23)32-26)20-6-8-21(35)9-7-20)19-4-10-22(11-5-19)38(36,37)33-15-12-27(28,29)13-16-33/h4-5,10-11,17-18,20-21,35H,2-3,6-9,12-16H2,1H3,(H,30,31,32)
InChIKeyFEXRSRXFBIRFMY-UHFFFAOYSA-N
MW547.67 g/mol
LogP5.21
Rot. Bonds8

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

4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 89495747) has the molecular formula C27H35F2N5O3S and a molecular weight of 547.67 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID89495747
Molecular FormulaC27H35F2N5O3S
Molecular Weight547.67 g/mol
Exact Mass547.24
IUPAC Name4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC(F)(F)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H35F2N5O3S/c1-2-3-14-30-26-31-17-23-24(18-34(25(23)32-26)20-6-8-21(35)9-7-20)19-4-10-22(11-5-19)38(36,37)33-15-12-27(28,29)13-16-33/h4-5,10-11,17-18,20-21,35H,2-3,6-9,12-16H2,1H3,(H,30,31,32)
InChIKeyFEXRSRXFBIRFMY-UHFFFAOYSA-N
XLogP5.21
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 89495747) is 4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC(F)(F)CC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is FEXRSRXFBIRFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O3S/c1-2-3-14-30-26-31-17-23-24(18-34(25(23)32-26)20-6-8-21(35)9-7-20)19-4-10-22(11-5-19)38(36,37)33-15-12-27(28,29)13-16-33/h4-5,10-11,17-18,20-21,35H,2-3,6-9,12-16H2,1H3,(H,30,31,32).
What are the key properties of 4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 547.67 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 89495747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).