4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile

C25H34N6 — CID 10002115

IUPAC4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCN1CCN(C/C=C/c2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIInChI=1S/C25H34N6/c1-25(2,3)20-31(24-11-12-27-23(18-26)28-24)19-22-9-7-21(8-10-22)6-5-13-30-16-14-29(4)15-17-30/h5-12H,13-17,19-20H2,1-4H3/b6-5+
InChIKeyKAJSNIQAZWLBNV-AATRIKPKSA-N
MW418.59 g/mol
LogP3.66
Rot. Bonds7

About 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile

4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (PubChem CID 10002115) has the molecular formula C25H34N6 and a molecular weight of 418.59 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
PubChem CID10002115
Molecular FormulaC25H34N6
Molecular Weight418.59 g/mol
Exact Mass418.28
IUPAC Name4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCN1CCN(C/C=C/c2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIInChI=1S/C25H34N6/c1-25(2,3)20-31(24-11-12-27-23(18-26)28-24)19-22-9-7-21(8-10-22)6-5-13-30-16-14-29(4)15-17-30/h5-12H,13-17,19-20H2,1-4H3/b6-5+
InChIKeyKAJSNIQAZWLBNV-AATRIKPKSA-N
XLogP3.66
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10047480
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
4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10249499
N-benzyl-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 112890827
2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile
CID 168991205
methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate
CID 70327195
4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]pyridin-2-amine
CID 176675924
2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 70328060
1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea
CID 70327251
4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
CID 130587444
N,N-dimethyl-4-[(E)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-1-enyl]aniline
CID 30981978

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (CID 10002115) is 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is CN1CCN(C/C=C/c2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1.
What is the InChIKey of 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The InChIKey is KAJSNIQAZWLBNV-AATRIKPKSA-N. The full InChI is InChI=1S/C25H34N6/c1-25(2,3)20-31(24-11-12-27-23(18-26)28-24)19-22-9-7-21(8-10-22)6-5-13-30-16-14-29(4)15-17-30/h5-12H,13-17,19-20H2,1-4H3/b6-5+.
What are the key properties of 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile has a molecular weight of 418.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10002115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).