7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C20H25N7O2 — CID 166513447

IUPAC7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCC[C@H]1COC[C@@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OC(C)C)nc21
InChIInChI=1S/C20H25N7O2/c1-5-13-10-28-11-17(13)27-15(7-21)6-14-8-22-20(24-18(14)27)23-16-9-26(4)25-19(16)29-12(2)3/h6,8-9,12-13,17H,5,10-11H2,1-4H3,(H,22,23,24)/t13-,17-/m0/s1
InChIKeyXZASOHCNGBBPPY-GUYCJALGSA-N
MW395.47 g/mol
LogP3.16
Rot. Bonds6

About 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166513447) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID166513447
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCC[C@H]1COC[C@@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OC(C)C)nc21
InChIInChI=1S/C20H25N7O2/c1-5-13-10-28-11-17(13)27-15(7-21)6-14-8-22-20(24-18(14)27)23-16-9-26(4)25-19(16)29-12(2)3/h6,8-9,12-13,17H,5,10-11H2,1-4H3,(H,22,23,24)/t13-,17-/m0/s1
InChIKeyXZASOHCNGBBPPY-GUYCJALGSA-N
XLogP3.16
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 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) is 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CC[C@H]1COC[C@@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OC(C)C)nc21.
What is the InChIKey of 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is XZASOHCNGBBPPY-GUYCJALGSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-5-13-10-28-11-17(13)27-15(7-21)6-14-8-22-20(24-18(14)27)23-16-9-26(4)25-19(16)29-12(2)3/h6,8-9,12-13,17H,5,10-11H2,1-4H3,(H,22,23,24)/t13-,17-/m0/s1.
What are the key properties of 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166513447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).