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

C21H27N7O4 — CID 166528117

IUPAC7-[(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
SMILESCOC[C@@H](C)n1cc(Nc2ncc3cc(C#N)n([C@@H](C)COC)c3n2)c(OC2COC2)n1
InChIInChI=1S/C21H27N7O4/c1-13(9-29-3)27-8-18(20(26-27)32-17-11-31-12-17)24-21-23-7-15-5-16(6-22)28(19(15)25-21)14(2)10-30-4/h5,7-8,13-14,17H,9-12H2,1-4H3,(H,23,24,25)/t13-,14+/m1/s1
InChIKeyNGILJAJYRUDGOP-KGLIPLIRSA-N
MW441.49 g/mol
LogP2.44
Rot. Bonds10

About 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

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 (PubChem CID 166528117) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID166528117
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name7-[(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
SMILESCOC[C@@H](C)n1cc(Nc2ncc3cc(C#N)n([C@@H](C)COC)c3n2)c(OC2COC2)n1
InChIInChI=1S/C21H27N7O4/c1-13(9-29-3)27-8-18(20(26-27)32-17-11-31-12-17)24-21-23-7-15-5-16(6-22)28(19(15)25-21)14(2)10-30-4/h5,7-8,13-14,17H,9-12H2,1-4H3,(H,23,24,25)/t13-,14+/m1/s1
InChIKeyNGILJAJYRUDGOP-KGLIPLIRSA-N
XLogP2.44
TPSA121.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H](C)n1cc(Nc2ncc3cc(C#N)n([C@@H](C)COC)c3n2)c(OC2COC2)n1.
What is the InChIKey of 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?
The InChIKey is NGILJAJYRUDGOP-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-13(9-29-3)27-8-18(20(26-27)32-17-11-31-12-17)24-21-23-7-15-5-16(6-22)28(19(15)25-21)14(2)10-30-4/h5,7-8,13-14,17H,9-12H2,1-4H3,(H,23,24,25)/t13-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.49 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166528117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).