2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C24H21F2N7O2 — CID 151620004

IUPAC2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(C(=O)N2C=CC(F)(F)C=C2)ccc1Nc1nc(NC2(C)CC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C24H21F2N7O2/c1-23(5-6-23)32-20-18-15(12-27)13-28-19(18)30-22(31-20)29-16-4-3-14(11-17(16)35-2)21(34)33-9-7-24(25,26)8-10-33/h3-4,7-11,13H,5-6H2,1-2H3,(H3,28,29,30,31,32)
InChIKeyQOHRMGYAKMONJX-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.66
Rot. Bonds6

About 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 151620004) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID151620004
Molecular FormulaC24H21F2N7O2
Molecular Weight477.48 g/mol
Exact Mass477.17
IUPAC Name2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(C(=O)N2C=CC(F)(F)C=C2)ccc1Nc1nc(NC2(C)CC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C24H21F2N7O2/c1-23(5-6-23)32-20-18-15(12-27)13-28-19(18)30-22(31-20)29-16-4-3-14(11-17(16)35-2)21(34)33-9-7-24(25,26)8-10-33/h3-4,7-11,13H,5-6H2,1-2H3,(H3,28,29,30,31,32)
InChIKeyQOHRMGYAKMONJX-UHFFFAOYSA-N
XLogP4.66
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436034
4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648713
2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416396
4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649051
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
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-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416410
N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide
CID 166866550
6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142435998
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
2-[4-[(3S,4S)-3,4-difluoropyrrolidine-1-carbonyl]-2-methoxyanilino]-4-(methylamino)pyrimidine-5-carbonitrile
CID 54754711

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 151620004) is 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(C(=O)N2C=CC(F)(F)C=C2)ccc1Nc1nc(NC2(C)CC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is QOHRMGYAKMONJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-23(5-6-23)32-20-18-15(12-27)13-28-19(18)30-22(31-20)29-16-4-3-14(11-17(16)35-2)21(34)33-9-7-24(25,26)8-10-33/h3-4,7-11,13H,5-6H2,1-2H3,(H3,28,29,30,31,32).
What are the key properties of 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 477.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 151620004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).