7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C21H23F3N4O — CID 137399128

IUPAC7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1ccc(-c2cn(C3CCCCC3)c3nc(NCCOC(F)F)ncc23)cc1
InChIInChI=1S/C21H23F3N4O/c22-15-8-6-14(7-9-15)18-13-28(16-4-2-1-3-5-16)19-17(18)12-26-21(27-19)25-10-11-29-20(23)24/h6-9,12-13,16,20H,1-5,10-11H2,(H,25,26,27)
InChIKeyOBCQUABUVARMPB-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.39
Rot. Bonds7

About 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine

7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 137399128) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID137399128
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1ccc(-c2cn(C3CCCCC3)c3nc(NCCOC(F)F)ncc23)cc1
InChIInChI=1S/C21H23F3N4O/c22-15-8-6-14(7-9-15)18-13-28(16-4-2-1-3-5-16)19-17(18)12-26-21(27-19)25-10-11-29-20(23)24/h6-9,12-13,16,20H,1-5,10-11H2,(H,25,26,27)
InChIKeyOBCQUABUVARMPB-UHFFFAOYSA-N
XLogP5.39
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

PF-06447475
CID 72706840
Cgp-62464
CID 354471
7-(4-fluorophenyl)-N-(2-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 3257208
7-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646625
(2R)-1-((5,6-diphenyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)propan-2-ol
CID 4369434
2-{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamino}ethanol
CID 24746215
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methoxyethyl)amine
CID 24746218
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-methoxypropyl)amine
CID 24746385
4-(2-(4-Fluorophenyl)-7-{[(2-methoxyethyl)methylamino] methyl}imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamine
CID 24887881
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanol
CID 44431983
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]propane-1,3-diol
CID 44431985
1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599203

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 137399128) is 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine is Fc1ccc(-c2cn(C3CCCCC3)c3nc(NCCOC(F)F)ncc23)cc1.
What is the InChIKey of 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is OBCQUABUVARMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c22-15-8-6-14(7-9-15)18-13-28(16-4-2-1-3-5-16)19-17(18)12-26-21(27-19)25-10-11-29-20(23)24/h6-9,12-13,16,20H,1-5,10-11H2,(H,25,26,27).
What are the key properties of 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 404.44 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 137399128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).