4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C25H26FN7O2 — CID 155118991

IUPAC4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2c(C)noc2C)c(F)cc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C25H26FN7O2/c1-13-21(14(2)35-33-13)17-9-20(34-3)19(10-18(17)26)30-25-31-23-22(15(11-27)12-28-23)24(32-25)29-16-7-5-4-6-8-16/h9-10,12,16H,4-8H2,1-3H3,(H3,28,29,30,31,32)
InChIKeyJQFPXYXYJKGVHR-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.74
Rot. Bonds6

About 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155118991) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155118991
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2c(C)noc2C)c(F)cc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C25H26FN7O2/c1-13-21(14(2)35-33-13)17-9-20(34-3)19(10-18(17)26)30-25-31-23-22(15(11-27)12-28-23)24(32-25)29-16-7-5-4-6-8-16/h9-10,12,16H,4-8H2,1-3H3,(H3,28,29,30,31,32)
InChIKeyJQFPXYXYJKGVHR-UHFFFAOYSA-N
XLogP5.74
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(cyclopentylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118917
4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649051
4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416410
4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648713
N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide
CID 166866550
4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155691522
4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155109121
4-[[5-cyano-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-[2-(oxetan-3-yl)pyrrolidin-1-yl]piperidin-4-yl]benzamide
CID 155012413
4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155691509
2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166863253
4-N-cyclopentyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996896
4-(cyclohexylamino)-2-[4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155109142

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155118991) is 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(-c2c(C)noc2C)c(F)cc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is JQFPXYXYJKGVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-13-21(14(2)35-33-13)17-9-20(34-3)19(10-18(17)26)30-25-31-23-22(15(11-27)12-28-23)24(32-25)29-16-7-5-4-6-8-16/h9-10,12,16H,4-8H2,1-3H3,(H3,28,29,30,31,32).
What are the key properties of 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 475.53 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155118991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).