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

C25H31F2N5O3S — CID 89495745

IUPAC4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H31F2N5O3S/c1-2-3-12-28-24-29-13-21-22(14-32(23(21)30-24)18-6-8-19(33)9-7-18)17-4-10-20(11-5-17)36(34,35)31-15-25(26,27)16-31/h4-5,10-11,13-14,18-19,33H,2-3,6-9,12,15-16H2,1H3,(H,28,29,30)
InChIKeyVZHCQBXYACZHPJ-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.43
Rot. Bonds8

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

4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 89495745) has the molecular formula C25H31F2N5O3S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID89495745
Molecular FormulaC25H31F2N5O3S
Molecular Weight519.62 g/mol
Exact Mass519.21
IUPAC Name4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H31F2N5O3S/c1-2-3-12-28-24-29-13-21-22(14-32(23(21)30-24)18-6-8-19(33)9-7-18)17-4-10-20(11-5-17)36(34,35)31-15-25(26,27)16-31/h4-5,10-11,13-14,18-19,33H,2-3,6-9,12,15-16H2,1H3,(H,28,29,30)
InChIKeyVZHCQBXYACZHPJ-UHFFFAOYSA-N
XLogP4.43
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.43
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-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 89495745) is 4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is VZHCQBXYACZHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3S/c1-2-3-12-28-24-29-13-21-22(14-32(23(21)30-24)18-6-8-19(33)9-7-18)17-4-10-20(11-5-17)36(34,35)31-15-25(26,27)16-31/h4-5,10-11,13-14,18-19,33H,2-3,6-9,12,15-16H2,1H3,(H,28,29,30).
What are the key properties of 4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 519.62 g/mol, XLogP of 4.43, 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-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 89495745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).