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

C20H20N6O2S — CID 118911639

IUPAC2-[[(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)c2ccccc2C#N)CC12CC2
InChIInChI=1S/C20H20N6O2S/c1-25(19-15-6-9-22-18(15)23-13-24-19)17-11-26(12-20(17)7-8-20)29(27,28)16-5-3-2-4-14(16)10-21/h2-6,9,13,17H,7-8,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyQXXFPVNHPWYPOG-KRWDZBQOSA-N
MW408.49 g/mol
LogP2.12
Rot. Bonds4

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

2-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile (PubChem CID 118911639) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
PubChem CID118911639
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name2-[[(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)c2ccccc2C#N)CC12CC2
InChIInChI=1S/C20H20N6O2S/c1-25(19-15-6-9-22-18(15)23-13-24-19)17-11-26(12-20(17)7-8-20)29(27,28)16-5-3-2-4-14(16)10-21/h2-6,9,13,17H,7-8,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyQXXFPVNHPWYPOG-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

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

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Related Compounds

N-[(7S)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911559
3-[[7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
CID 130234087
N-[(7R)-5-ethylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911587
N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 130234095
N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 130234072
N-methyl-N-[(7R)-5-propylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911566
N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911588
3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile
CID 118911645
4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
CID 118911562
N-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537045
[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118911512
4-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537159

Frequently Asked Questions

What is the IUPAC name of 2-[[(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 2-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile (CID 118911639) is 2-[[(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 2-[[(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 2-[[(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)c2ccccc2C#N)CC12CC2.
What is the InChIKey of 2-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile?
The InChIKey is QXXFPVNHPWYPOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-25(19-15-6-9-22-18(15)23-13-24-19)17-11-26(12-20(17)7-8-20)29(27,28)16-5-3-2-4-14(16)10-21/h2-6,9,13,17H,7-8,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of 2-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile?
2-[[(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 2-[[(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 118911639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).