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

C19H21N7O3 — CID 166178171

IUPAC2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3S,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESC[C@H]1COC[C@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OC3COC3)nc21
InChIInChI=1S/C19H21N7O3/c1-11-7-27-10-16(11)26-13(4-20)3-12-5-21-19(23-17(12)26)22-15-6-25(2)24-18(15)29-14-8-28-9-14/h3,5-6,11,14,16H,7-10H2,1-2H3,(H,21,22,23)/t11-,16+/m0/s1
InChIKeySUPJRVMWGQZUOK-MEDUHNTESA-N
MW395.42 g/mol
LogP1.77
Rot. Bonds5

About 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

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 (PubChem CID 166178171) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3S,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID166178171
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3S,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESC[C@H]1COC[C@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OC3COC3)nc21
InChIInChI=1S/C19H21N7O3/c1-11-7-27-10-16(11)26-13(4-20)3-12-5-21-19(23-17(12)26)22-15-6-25(2)24-18(15)29-14-8-28-9-14/h3,5-6,11,14,16H,7-10H2,1-2H3,(H,21,22,23)/t11-,16+/m0/s1
InChIKeySUPJRVMWGQZUOK-MEDUHNTESA-N
XLogP1.77
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1COC[C@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OC3COC3)nc21.
What is the InChIKey of 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?
The InChIKey is SUPJRVMWGQZUOK-MEDUHNTESA-N. The full InChI is InChI=1S/C19H21N7O3/c1-11-7-27-10-16(11)26-13(4-20)3-12-5-21-19(23-17(12)26)22-15-6-25(2)24-18(15)29-14-8-28-9-14/h3,5-6,11,14,16H,7-10H2,1-2H3,(H,21,22,23)/t11-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 395.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166178171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).