4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H27N9O — CID 155928387

IUPAC4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
InChIInChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14-/m1/s1
InChIKeyQSDVZPULRUJSBC-TZMCWYRMSA-N
MW421.51 g/mol
LogP2.62
Rot. Bonds4

About 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155928387) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155928387
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
InChIInChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14-/m1/s1
InChIKeyQSDVZPULRUJSBC-TZMCWYRMSA-N
XLogP2.62
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155928385
4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155928386
4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155928388
4-amino-7-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166630830
4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-2-(1H-pyrazol-4-ylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166635463
4-amino-7-methyl-2-[[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166627236
4-amino-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166628563
4-amino-7-methyl-2-[[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166629207
4-amino-2-[[1-(2-hydroxy-2-methylpropyl)-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166632431
4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-5-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166632579
4-amino-7-methyl-2-[[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166633251
4-amino-2-[(1,5-dimethylpyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166633636

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155928387) is 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1.
What is the InChIKey of 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is QSDVZPULRUJSBC-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14-/m1/s1.
What are the key properties of 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 421.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-methyl-2-[[5-methyl-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155928387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).