3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

C14H21N7O — CID 67965311

IUPAC3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc(N)c1N
InChIInChI=1S/C14H21N7O/c1-9-4-6-21(11(22)3-5-15)7-10(9)20(2)14-12(16)13(17)18-8-19-14/h8-10H,3-4,6-7,16H2,1-2H3,(H2,17,18,19)/t9-,10+/m1/s1
InChIKeyGPXXJYGZPCZYCL-ZJUUUORDSA-N
MW303.37 g/mol
LogP0.23
Rot. Bonds3

About 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 67965311) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID67965311
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc(N)c1N
InChIInChI=1S/C14H21N7O/c1-9-4-6-21(11(22)3-5-15)7-10(9)20(2)14-12(16)13(17)18-8-19-14/h8-10H,3-4,6-7,16H2,1-2H3,(H2,17,18,19)/t9-,10+/m1/s1
InChIKeyGPXXJYGZPCZYCL-ZJUUUORDSA-N
XLogP0.23
TPSA125.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 67965311) is 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc(N)c1N.
What is the InChIKey of 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is GPXXJYGZPCZYCL-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H21N7O/c1-9-4-6-21(11(22)3-5-15)7-10(9)20(2)14-12(16)13(17)18-8-19-14/h8-10H,3-4,6-7,16H2,1-2H3,(H2,17,18,19)/t9-,10+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 303.37 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 67965311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).