3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile

C13H15N7O — CID 3233158

IUPAC3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile
SMILESN#CCCn1c(=O)cnc2cnc(N3CCNCC3)nc21
InChIInChI=1S/C13H15N7O/c14-2-1-5-20-11(21)9-16-10-8-17-13(18-12(10)20)19-6-3-15-4-7-19/h8-9,15H,1,3-7H2
InChIKeyBFJZBGQUIPLOGF-UHFFFAOYSA-N
MW285.31 g/mol
LogP-0.49
Rot. Bonds3

About 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile

3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile (PubChem CID 3233158) has the molecular formula C13H15N7O and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile
PubChem CID3233158
Molecular FormulaC13H15N7O
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile
SMILESN#CCCn1c(=O)cnc2cnc(N3CCNCC3)nc21
InChIInChI=1S/C13H15N7O/c14-2-1-5-20-11(21)9-16-10-8-17-13(18-12(10)20)19-6-3-15-4-7-19/h8-9,15H,1,3-7H2
InChIKeyBFJZBGQUIPLOGF-UHFFFAOYSA-N
XLogP-0.49
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5,8-Dihydropteridine-6,7-dione
CID 10820906
8-Methyl-2-(4-methylpiperazin-1-yl)pteridin-7-one
CID 3232646
2-Methoxy-8-methylpteridin-7-one
CID 3232856
6,8-Dimethyl-2-piperazin-1-ylpteridin-7-one
CID 3233003
3-(2-Methoxy-6-methyl-7-oxopteridin-8-yl)propanenitrile
CID 3233319
8-Cyclopropyl-2-(ethylamino)-6-methylpteridin-7-one
CID 3233431
2-(Ethylamino)-8-methylpteridin-7-one
CID 3233773
8-Cyclopropyl-2-methoxypteridin-7-one
CID 3233786
3-[6-Methyl-2-(4-methylpiperazin-1-yl)-7-oxopteridin-8-yl]propanenitrile
CID 3234661
8-Cyclopropyl-2-(4-methylpiperazin-1-yl)pteridin-7-one
CID 3235223
8-Cyclopropyl-2-(dimethylamino)-6-methylpteridin-7-one
CID 3235340
8-Cyclopropyl-2-(ethylamino)pteridin-7-one
CID 3235374

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile?
The IUPAC name of 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile (CID 3233158) is 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile.
What is the SMILES notation for 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile?
The canonical SMILES for 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile is N#CCCn1c(=O)cnc2cnc(N3CCNCC3)nc21.
What is the InChIKey of 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile?
The InChIKey is BFJZBGQUIPLOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O/c14-2-1-5-20-11(21)9-16-10-8-17-13(18-12(10)20)19-6-3-15-4-7-19/h8-9,15H,1,3-7H2.
What are the key properties of 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile?
3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile has a molecular weight of 285.31 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxo-2-piperazin-1-ylpteridin-8-yl)propanenitrile is sourced from PubChem (CID 3233158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).