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

C52H68N12O2 — CID 159500311

IUPAC4-[[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
SMILESCC(=O)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1.CC(=O)N1CCN(CCCc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIInChI=1S/C26H36N6O.C26H32N6O/c2*1-21(33)31-16-14-30(15-17-31)13-5-6-22-7-9-23(10-8-22)19-32(20-26(2,3)4)25-11-12-28-24(18-27)29-25/h7-12H,5-6,13-17,19-20H2,1-4H3;7-12H,13-17,19-20H2,1-4H3
InChIKeyLZHMXAYTOOXIQX-UHFFFAOYSA-N
MW893.20 g/mol
LogP6.41
Rot. Bonds13

About 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

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 (PubChem CID 159500311) has the molecular formula C52H68N12O2 and a molecular weight of 893.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID159500311
Molecular FormulaC52H68N12O2
Molecular Weight893.20 g/mol
Exact Mass892.56
IUPAC Name4-[[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
SMILESCC(=O)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1.CC(=O)N1CCN(CCCc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIInChI=1S/C26H36N6O.C26H32N6O/c2*1-21(33)31-16-14-30(15-17-31)13-5-6-22-7-9-23(10-8-22)19-32(20-26(2,3)4)25-11-12-28-24(18-27)29-25/h7-12H,5-6,13-17,19-20H2,1-4H3;7-12H,13-17,19-20H2,1-4H3
InChIKeyLZHMXAYTOOXIQX-UHFFFAOYSA-N
XLogP6.41
TPSA152.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.20
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10047480
4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)propyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10342037
4-[2,2-dimethylpropyl-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10455458
4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10249499
methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate
CID 70327195
2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 70328060
2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile
CID 168991205
N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide;1,1-difluoropropan-2-one
CID 143197064
1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea
CID 70327251
tert-butyl N-(2-cyanopyrimidin-4-yl)-N-methylcarbamate
CID 23625857
4-[3-(4-methoxyphenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110358322
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1.CC(=O)N1CCN(CCCc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is LZHMXAYTOOXIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O.C26H32N6O/c2*1-21(33)31-16-14-30(15-17-31)13-5-6-22-7-9-23(10-8-22)19-32(20-26(2,3)4)25-11-12-28-24(18-27)29-25/h7-12H,5-6,13-17,19-20H2,1-4H3;7-12H,13-17,19-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 893.20 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159500311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).