3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile

C20H26N6 — CID 172903180

IUPAC3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile
SMILESCN(C)c1nccc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)n1
InChIInChI=1S/C20H26N6/c1-24(2)20-22-10-9-19(23-20)25(3)18-8-5-11-26(15-18)14-17-7-4-6-16(12-17)13-21/h4,6-7,9-10,12,18H,5,8,11,14-15H2,1-3H3
InChIKeyINNVOJZHVMXRAT-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.52
Rot. Bonds5

About 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile

3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 172903180) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile
PubChem CID172903180
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile
SMILESCN(C)c1nccc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)n1
InChIInChI=1S/C20H26N6/c1-24(2)20-22-10-9-19(23-20)25(3)18-8-5-11-26(15-18)14-17-7-4-6-16(12-17)13-21/h4,6-7,9-10,12,18H,5,8,11,14-15H2,1-3H3
InChIKeyINNVOJZHVMXRAT-UHFFFAOYSA-N
XLogP2.52
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 172903109
2-N,2-N,4-N-trimethyl-4-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
CID 175651595
4-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172893269
2-N,4-N,4-N-trimethyl-2-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 172892048
4-N-[1-[(5-bromofuran-2-yl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172904535
4-N-[1-[(5-bromo-2-pyridinyl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172903582
4-N-[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172901957
2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 175649978
4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172904984
N-(1-benzylpiperidin-3-yl)-N,6-dimethylpyridin-2-amine
CID 133483749
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]-N-methylpyrimidin-2-amine
CID 171995780

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile (CID 172903180) is 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile is CN(C)c1nccc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)n1.
What is the InChIKey of 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is INNVOJZHVMXRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6/c1-24(2)20-22-10-9-19(23-20)25(3)18-8-5-11-26(15-18)14-17-7-4-6-16(12-17)13-21/h4,6-7,9-10,12,18H,5,8,11,14-15H2,1-3H3.
What are the key properties of 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile?
3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 350.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 172903180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).