4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C25H28N8O — CID 155691522

IUPAC4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2ccnn2C)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C25H28N8O/c1-3-34-21-13-16(20-11-12-28-33(20)2)9-10-19(21)30-25-31-23-22(17(14-26)15-27-23)24(32-25)29-18-7-5-4-6-8-18/h9-13,15,18H,3-8H2,1-2H3,(H3,27,29,30,31,32)
InChIKeyUSIKFYVNEXXEET-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.12
Rot. Bonds7

About 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155691522) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155691522
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2ccnn2C)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C25H28N8O/c1-3-34-21-13-16(20-11-12-28-33(20)2)9-10-19(21)30-25-31-23-22(17(14-26)15-27-23)24(32-25)29-18-7-5-4-6-8-18/h9-13,15,18H,3-8H2,1-2H3,(H3,27,29,30,31,32)
InChIKeyUSIKFYVNEXXEET-UHFFFAOYSA-N
XLogP5.12
TPSA116.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(cyclohexen-1-yl)-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 162355250
4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649051
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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118991
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-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648771
4-(cyclohexylamino)-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648803
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-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649018
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-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155691522) is 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCOc1cc(-c2ccnn2C)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is USIKFYVNEXXEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-3-34-21-13-16(20-11-12-28-33(20)2)9-10-19(21)30-25-31-23-22(17(14-26)15-27-23)24(32-25)29-18-7-5-4-6-8-18/h9-13,15,18H,3-8H2,1-2H3,(H3,27,29,30,31,32).
What are the key properties of 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155691522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).