2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C14H13N7O2 — CID 166528178

IUPAC2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1cc(Nc2ncc3cc(C#N)[nH]c3n2)c(OC2COC2)n1
InChIInChI=1S/C14H13N7O2/c1-21-5-11(13(20-21)23-10-6-22-7-10)18-14-16-4-8-2-9(3-15)17-12(8)19-14/h2,4-5,10H,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyJXBAXXBHCVULRH-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.08
Rot. Bonds4

About 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166528178) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID166528178
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Name2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1cc(Nc2ncc3cc(C#N)[nH]c3n2)c(OC2COC2)n1
InChIInChI=1S/C14H13N7O2/c1-21-5-11(13(20-21)23-10-6-22-7-10)18-14-16-4-8-2-9(3-15)17-12(8)19-14/h2,4-5,10H,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyJXBAXXBHCVULRH-UHFFFAOYSA-N
XLogP1.08
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166528178) is 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile is Cn1cc(Nc2ncc3cc(C#N)[nH]c3n2)c(OC2COC2)n1.
What is the InChIKey of 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is JXBAXXBHCVULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2/c1-21-5-11(13(20-21)23-10-6-22-7-10)18-14-16-4-8-2-9(3-15)17-12(8)19-14/h2,4-5,10H,6-7H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 311.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166528178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).