4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H23N6O2P — CID 154648713

IUPAC4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(P(C)(C)=O)ccc1Nc1nc(NC2CCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H23N6O2P/c1-28-16-9-14(29(2,3)27)7-8-15(16)24-20-25-18-17(12(10-21)11-22-18)19(26-20)23-13-5-4-6-13/h7-9,11,13H,4-6H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyCLVALYJSJXQWCF-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.79
Rot. Bonds6

About 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 154648713) has the molecular formula C20H23N6O2P and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID154648713
Molecular FormulaC20H23N6O2P
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(P(C)(C)=O)ccc1Nc1nc(NC2CCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H23N6O2P/c1-28-16-9-14(29(2,3)27)7-8-15(16)24-20-25-18-17(12(10-21)11-22-18)19(26-20)23-13-5-4-6-13/h7-9,11,13H,4-6H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyCLVALYJSJXQWCF-UHFFFAOYSA-N
XLogP3.79
TPSA115.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649051
N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide
CID 166866550
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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118991
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
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-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416410
4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 162391973
2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 151620004
4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649018
4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164959318

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 154648713) is 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(P(C)(C)=O)ccc1Nc1nc(NC2CCC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is CLVALYJSJXQWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N6O2P/c1-28-16-9-14(29(2,3)27)7-8-15(16)24-20-25-18-17(12(10-21)11-22-18)19(26-20)23-13-5-4-6-13/h7-9,11,13H,4-6H2,1-3H3,(H3,22,23,24,25,26).
What are the key properties of 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 410.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154648713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).