2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile

C23H30N6O — CID 168991205

IUPAC2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile
SMILESCN1CCN(C(=O)c2ccc(CN(CC(C)(C)C)c3nccc(C#N)n3)cc2)CC1
InChIInChI=1S/C23H30N6O/c1-23(2,3)17-29(22-25-10-9-20(15-24)26-22)16-18-5-7-19(8-6-18)21(30)28-13-11-27(4)12-14-28/h5-10H,11-14,16-17H2,1-4H3
InChIKeyNTEPZYDPDJZFTR-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.79
Rot. Bonds5

About 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile

2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile (PubChem CID 168991205) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile
PubChem CID168991205
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile
SMILESCN1CCN(C(=O)c2ccc(CN(CC(C)(C)C)c3nccc(C#N)n3)cc2)CC1
InChIInChI=1S/C23H30N6O/c1-23(2,3)17-29(22-25-10-9-20(15-24)26-22)16-18-5-7-19(8-6-18)21(30)28-13-11-27(4)12-14-28/h5-10H,11-14,16-17H2,1-4H3
InChIKeyNTEPZYDPDJZFTR-UHFFFAOYSA-N
XLogP2.79
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]-1,7-naphthyridine-6-carbonitrile
CID 151453562
[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302213
2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]acetonitrile
CID 146403454
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 111336420
(2-tert-butyl-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 4731355
2-[(4-cyanopyrimidin-2-yl)-ethylamino]acetic acid
CID 107542879
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
4-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethylamino]quinazoline-6-carbonitrile
CID 71679494
N-benzyl-N-methyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046086
4-[[4-[3-(4-acetylpiperazin-1-yl)propyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile;4-[[4-[3-(4-acetylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile
CID 159500311
[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302332

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile (CID 168991205) is 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile is CN1CCN(C(=O)c2ccc(CN(CC(C)(C)C)c3nccc(C#N)n3)cc2)CC1.
What is the InChIKey of 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile?
The InChIKey is NTEPZYDPDJZFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-23(2,3)17-29(22-25-10-9-20(15-24)26-22)16-18-5-7-19(8-6-18)21(30)28-13-11-27(4)12-14-28/h5-10H,11-14,16-17H2,1-4H3.
What are the key properties of 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile?
2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile has a molecular weight of 406.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 168991205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).