2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C20H25N7O4 — CID 175544028

IUPAC2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCOCC(C)n1c(C#N)cc2cnc(Nc3cn(CCO)nc3O[C@H]3CCOC3)nc21
InChIInChI=1S/C20H25N7O4/c1-13(11-29-2)27-15(8-21)7-14-9-22-20(24-18(14)27)23-17-10-26(4-5-28)25-19(17)31-16-3-6-30-12-16/h7,9-10,13,16,28H,3-6,11-12H2,1-2H3,(H,22,23,24)/t13?,16-/m0/s1
InChIKeyROCFEZZHXLUUKC-VYIIXAMBSA-N
MW427.47 g/mol
LogP1.61
Rot. Bonds9

About 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 175544028) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID175544028
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCOCC(C)n1c(C#N)cc2cnc(Nc3cn(CCO)nc3O[C@H]3CCOC3)nc21
InChIInChI=1S/C20H25N7O4/c1-13(11-29-2)27-15(8-21)7-14-9-22-20(24-18(14)27)23-17-10-26(4-5-28)25-19(17)31-16-3-6-30-12-16/h7,9-10,13,16,28H,3-6,11-12H2,1-2H3,(H,22,23,24)/t13?,16-/m0/s1
InChIKeyROCFEZZHXLUUKC-VYIIXAMBSA-N
XLogP1.61
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528031
7-[(2S)-1-methoxypropan-2-yl]-2-[[1-[(2R)-1-methoxypropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528117
2-[[3-[(1R,2S)-2-hydroxy-2-methylcyclobutyl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 170982986
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-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528297
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-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166178193
4-[[6-cyano-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-cyclopropyloxybenzoic acid
CID 175544053
2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528072
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-[(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-[[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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 175544028) is 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is COCC(C)n1c(C#N)cc2cnc(Nc3cn(CCO)nc3O[C@H]3CCOC3)nc21.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is ROCFEZZHXLUUKC-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H25N7O4/c1-13(11-29-2)27-15(8-21)7-14-9-22-20(24-18(14)27)23-17-10-26(4-5-28)25-19(17)31-16-3-6-30-12-16/h7,9-10,13,16,28H,3-6,11-12H2,1-2H3,(H,22,23,24)/t13?,16-/m0/s1.
What are the key properties of 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 427.47 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 175544028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).