3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

C17H20N6O — CID 146385935

IUPAC3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3c1ccn3C)C2
InChIInChI=1S/C17H20N6O/c1-12-9-23(14(24)3-6-18)17(12)5-8-22(10-17)16-13-4-7-21(2)15(13)19-11-20-16/h4,7,11-12H,3,5,8-10H2,1-2H3/t12-,17-/m0/s1
InChIKeyXZYDQRBLMPKHTI-SJCJKPOMSA-N
MW324.39 g/mol
LogP1.31
Rot. Bonds2

About 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (PubChem CID 146385935) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
PubChem CID146385935
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3c1ccn3C)C2
InChIInChI=1S/C17H20N6O/c1-12-9-23(14(24)3-6-18)17(12)5-8-22(10-17)16-13-4-7-21(2)15(13)19-11-20-16/h4,7,11-12H,3,5,8-10H2,1-2H3/t12-,17-/m0/s1
InChIKeyXZYDQRBLMPKHTI-SJCJKPOMSA-N
XLogP1.31
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (CID 146385935) is 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3c1ccn3C)C2.
What is the InChIKey of 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The InChIKey is XZYDQRBLMPKHTI-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H20N6O/c1-12-9-23(14(24)3-6-18)17(12)5-8-22(10-17)16-13-4-7-21(2)15(13)19-11-20-16/h4,7,11-12H,3,5,8-10H2,1-2H3/t12-,17-/m0/s1.
What are the key properties of 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile has a molecular weight of 324.39 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-methyl-7-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 146385935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).