2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C20H23N7O3 — CID 166528088

IUPAC2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILES[2H]C([2H])([2H])n1cc(Nc2ncc3cc(C#N)n(C4CCOCC4)c3n2)c(O[C@@H]2CO[C@H]2C)n1
InChIInChI=1S/C20H23N7O3/c1-12-17(11-29-12)30-19-16(10-26(2)25-19)23-20-22-9-13-7-15(8-21)27(18(13)24-20)14-3-5-28-6-4-14/h7,9-10,12,14,17H,3-6,11H2,1-2H3,(H,22,23,24)/t12-,17+/m0/s1/i2D3
InChIKeyQLGGQRMPTXMOMH-UVCFYZEGSA-N
MW412.47 g/mol
LogP2.30
Rot. Bonds6

About 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166528088) has the molecular formula C20H23N7O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID166528088
Molecular FormulaC20H23N7O3
Molecular Weight412.47 g/mol
Exact Mass412.21
IUPAC Name2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILES[2H]C([2H])([2H])n1cc(Nc2ncc3cc(C#N)n(C4CCOCC4)c3n2)c(O[C@@H]2CO[C@H]2C)n1
InChIInChI=1S/C20H23N7O3/c1-12-17(11-29-12)30-19-16(10-26(2)25-19)23-20-22-9-13-7-15(8-21)27(18(13)24-20)14-3-5-28-6-4-14/h7,9-10,12,14,17H,3-6,11H2,1-2H3,(H,22,23,24)/t12-,17+/m0/s1/i2D3
InChIKeyQLGGQRMPTXMOMH-UVCFYZEGSA-N
XLogP2.30
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile with MolForge

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Related Compounds

2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166178193
7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513204
2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513211
2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3S,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166178171
2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528198
7-(4-methyloxolan-3-yl)-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 167259894
2-[[3-cyclopropyloxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513338
2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513203
7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166178186
2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513370
2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513246
7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513447

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166528088) is 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is [2H]C([2H])([2H])n1cc(Nc2ncc3cc(C#N)n(C4CCOCC4)c3n2)c(O[C@@H]2CO[C@H]2C)n1.
What is the InChIKey of 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is QLGGQRMPTXMOMH-UVCFYZEGSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-12-17(11-29-12)30-19-16(10-26(2)25-19)23-20-22-9-13-7-15(8-21)27(18(13)24-20)14-3-5-28-6-4-14/h7,9-10,12,14,17H,3-6,11H2,1-2H3,(H,22,23,24)/t12-,17+/m0/s1/i2D3.
What are the key properties of 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 412.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166528088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).