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

C16H18N6O — CID 118911645

IUPAC3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CN(C(=O)CC#N)CC12CC2
InChIInChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m1/s1
InChIKeyVCBQNQKWRAHHIR-GFCCVEGCSA-N
MW310.36 g/mol
LogP1.30
Rot. Bonds3

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

3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile (PubChem CID 118911645) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile
PubChem CID118911645
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CN(C(=O)CC#N)CC12CC2
InChIInChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m1/s1
InChIKeyVCBQNQKWRAHHIR-GFCCVEGCSA-N
XLogP1.30
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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PF-956980
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Jak3-IN-7
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rac-1-((3aR,7aR)-1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)hexahydro-1H-pyrrolo[2,3-c]pyridin-6(2H)-yl)prop-2-en-1-one
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US9617258, Example 11
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US9617258, Example 14
CID 118115718
US9617258, Example 12
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2-cyano-N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 123610694
4-(2,5-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 9815801

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile (CID 118911645) is 3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile is CN(c1ncnc2[nH]ccc12)[C@@H]1CN(C(=O)CC#N)CC12CC2.
What is the InChIKey of 3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile?
The InChIKey is VCBQNQKWRAHHIR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m1/s1.
What are the key properties of 3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile?
3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile has a molecular weight of 310.36 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118911645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).