4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile

C20H20N6O2S — CID 118911571

IUPAC4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CC12CC2
InChIInChI=1S/C20H20N6O2S/c1-25(19-16-6-9-22-18(16)23-13-24-19)17-11-26(12-20(17)7-8-20)29(27,28)15-4-2-14(10-21)3-5-15/h2-6,9,13,17H,7-8,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyVYIZYCLNYGUXSI-KRWDZBQOSA-N
MW408.49 g/mol
LogP2.12
Rot. Bonds4

About 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile

4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile (PubChem CID 118911571) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
PubChem CID118911571
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CC12CC2
InChIInChI=1S/C20H20N6O2S/c1-25(19-16-6-9-22-18(16)23-13-24-19)17-11-26(12-20(17)7-8-20)29(27,28)15-4-2-14(10-21)3-5-15/h2-6,9,13,17H,7-8,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyVYIZYCLNYGUXSI-KRWDZBQOSA-N
XLogP2.12
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile (CID 118911571) is 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile is CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CC12CC2.
What is the InChIKey of 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile?
The InChIKey is VYIZYCLNYGUXSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-25(19-16-6-9-22-18(16)23-13-24-19)17-11-26(12-20(17)7-8-20)29(27,28)15-4-2-14(10-21)3-5-15/h2-6,9,13,17H,7-8,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile?
4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile has a molecular weight of 408.49 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 118911571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).