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

C22H27FN4O — CID 142720393

IUPAC2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNC1CCC(n2ccc3cnc(-c4ccc(F)cc4)nc32)CC1O
InChIInChI=1S/C22H27FN4O/c1-2-3-11-24-19-9-8-18(13-20(19)28)27-12-10-16-14-25-21(26-22(16)27)15-4-6-17(23)7-5-15/h4-7,10,12,14,18-20,24,28H,2-3,8-9,11,13H2,1H3
InChIKeyCMMSAVCOBSSPMZ-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.08
Rot. Bonds6

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

2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 142720393) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID142720393
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNC1CCC(n2ccc3cnc(-c4ccc(F)cc4)nc32)CC1O
InChIInChI=1S/C22H27FN4O/c1-2-3-11-24-19-9-8-18(13-20(19)28)27-12-10-16-14-25-21(26-22(16)27)15-4-6-17(23)7-5-15/h4-7,10,12,14,18-20,24,28H,2-3,8-9,11,13H2,1H3
InChIKeyCMMSAVCOBSSPMZ-UHFFFAOYSA-N
XLogP4.08
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 142720393) is 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNC1CCC(n2ccc3cnc(-c4ccc(F)cc4)nc32)CC1O.
What is the InChIKey of 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is CMMSAVCOBSSPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-2-3-11-24-19-9-8-18(13-20(19)28)27-12-10-16-14-25-21(26-22(16)27)15-4-6-17(23)7-5-15/h4-7,10,12,14,18-20,24,28H,2-3,8-9,11,13H2,1H3.
What are the key properties of 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 382.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-5-[2-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 142720393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).