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

C21H27N9O2 — CID 166632579

IUPAC4-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
SMILESCc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1CC1(O)COC1
InChIInChI=1S/C21H27N9O2/c1-12-5-4-6-29(12)19-14(7-22)16-17(23)26-20(27-18(16)28(19)3)25-15-8-24-30(13(15)2)9-21(31)10-32-11-21/h8,12,31H,4-6,9-11H2,1-3H3,(H3,23,25,26,27)/t12-/m1/s1
InChIKeyJKNUXLQJOPGNNC-GFCCVEGCSA-N
MW437.51 g/mol
LogP1.42
Rot. Bonds5

About 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

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 (PubChem CID 166632579) has the molecular formula C21H27N9O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID166632579
Molecular FormulaC21H27N9O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Name4-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
SMILESCc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1CC1(O)COC1
InChIInChI=1S/C21H27N9O2/c1-12-5-4-6-29(12)19-14(7-22)16-17(23)26-20(27-18(16)28(19)3)25-15-8-24-30(13(15)2)9-21(31)10-32-11-21/h8,12,31H,4-6,9-11H2,1-3H3,(H3,23,25,26,27)/t12-/m1/s1
InChIKeyJKNUXLQJOPGNNC-GFCCVEGCSA-N
XLogP1.42
TPSA143.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155928387
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-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-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-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
4-amino-2-[[1-[(3-hydroxyoxetan-3-yl)methyl]-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166634785
4-amino-2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166636020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1CC1(O)COC1.
What is the InChIKey of 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?
The InChIKey is JKNUXLQJOPGNNC-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H27N9O2/c1-12-5-4-6-29(12)19-14(7-22)16-17(23)26-20(27-18(16)28(19)3)25-15-8-24-30(13(15)2)9-21(31)10-32-11-21/h8,12,31H,4-6,9-11H2,1-3H3,(H3,23,25,26,27)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 437.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166632579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).