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

C21H20N6O — CID 118911562

IUPAC4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccc(C#N)cc2)CC12CC2
InChIInChI=1S/C21H20N6O/c1-26(19-16-6-9-23-18(16)24-13-25-19)17-11-27(12-21(17)7-8-21)20(28)15-4-2-14(10-22)3-5-15/h2-6,9,13,17H,7-8,11-12H2,1H3,(H,23,24,25)/t17-/m0/s1
InChIKeyIVYZKJYSZOVZGL-KRWDZBQOSA-N
MW372.43 g/mol
LogP2.57
Rot. Bonds3

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

4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile (PubChem CID 118911562) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
PubChem CID118911562
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccc(C#N)cc2)CC12CC2
InChIInChI=1S/C21H20N6O/c1-26(19-16-6-9-23-18(16)24-13-25-19)17-11-27(12-21(17)7-8-21)20(28)15-4-2-14(10-22)3-5-15/h2-6,9,13,17H,7-8,11-12H2,1H3,(H,23,24,25)/t17-/m0/s1
InChIKeyIVYZKJYSZOVZGL-KRWDZBQOSA-N
XLogP2.57
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]heptane-5-carbonyl]benzonitrile?
The IUPAC name of 4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile (CID 118911562) is 4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile is CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=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]heptane-5-carbonyl]benzonitrile?
The InChIKey is IVYZKJYSZOVZGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N6O/c1-26(19-16-6-9-23-18(16)24-13-25-19)17-11-27(12-21(17)7-8-21)20(28)15-4-2-14(10-22)3-5-15/h2-6,9,13,17H,7-8,11-12H2,1H3,(H,23,24,25)/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]heptane-5-carbonyl]benzonitrile?
4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]heptane-5-carbonyl]benzonitrile is sourced from PubChem (CID 118911562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).