2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

C22H21N7O — CID 109373230

IUPAC2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(C(=O)N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H21N7O/c1-16-25-19(14-20(26-16)27-18-7-3-2-6-17(18)15-23)22(30)29-12-10-28(11-13-29)21-8-4-5-9-24-21/h2-9,14H,10-13H2,1H3,(H,25,26,27)
InChIKeyXNRWWMZKQDMZSO-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.76
Rot. Bonds4

About 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 109373230) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID109373230
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(C(=O)N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H21N7O/c1-16-25-19(14-20(26-16)27-18-7-3-2-6-17(18)15-23)22(30)29-12-10-28(11-13-29)21-8-4-5-9-24-21/h2-9,14H,10-13H2,1H3,(H,25,26,27)
InChIKeyXNRWWMZKQDMZSO-UHFFFAOYSA-N
XLogP2.76
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353174
[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 146078192
[2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363662
2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109346116
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109364142
[2-(2-methylanilino)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174558
2-methyl-N-(2-methylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112875520
[2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365554
3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353175
6-(2-cyanoanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360758
N-(3-chloro-2-methylphenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112875544

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (CID 109373230) is 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2ccccc2C#N)cc(C(=O)N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is XNRWWMZKQDMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-16-25-19(14-20(26-16)27-18-7-3-2-6-17(18)15-23)22(30)29-12-10-28(11-13-29)21-8-4-5-9-24-21/h2-9,14H,10-13H2,1H3,(H,25,26,27).
What are the key properties of 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 399.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 109373230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).