4-[[4-[3-(4-Acetylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile

C26H32N6O — CID 9980918

IUPAC4-[[4-[3-(4-acetylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(CC1)CC#CC2=CC=C(C=C2)CN(CC(C)(C)C)C3=NC(=NC=C3)C#N
InChIInChI=1S/C26H32N6O/c1-21(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,13-17,19-20H2,1-4H3
InChIKeyCVWJHUXMUWIQJH-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.40
Rot. Bonds7

About 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)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile (PubChem CID 9980918) has the molecular formula C26H32N6O and a molecular weight of 444.60 g/mol. Its IUPAC name is 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)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile
PubChem CID9980918
Molecular FormulaC26H32N6O
Molecular Weight444.60 g/mol
Exact Mass444.26
IUPAC Name4-[[4-[3-(4-acetylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(CC1)CC#CC2=CC=C(C=C2)CN(CC(C)(C)C)C3=NC(=NC=C3)C#N
InChIInChI=1S/C26H32N6O/c1-21(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,13-17,19-20H2,1-4H3
InChIKeyCVWJHUXMUWIQJH-UHFFFAOYSA-N
XLogP3.40
TPSA76.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity752

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10051123
2-[4-(4-Ethylbenzyl)-1-piperazinyl]pyrimidine
CID 791481
(E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 2707498
4-[Benzyl(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile
CID 25008106
4-[(2,2-Dimethyl-propyl)-(4-iodo-benzyl)-amino]-pyrimidine-2-carbonitrile
CID 44450361
5-[4-[2-(4-Propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile
CID 139547660
4-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}benzonitrile
CID 2423076
N-benzyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 2546490
8-Benzyl-6-methylpteridin-7-one
CID 3232998
2-(Dimethylamino)-8-[(4-fluorophenyl)methyl]-6-methylpteridin-7-one
CID 3233220

Frequently Asked Questions

What is the IUPAC name of 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)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile (CID 9980918) is 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)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[4-[3-(4-Acetylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile is CC(=O)N1CCN(CC1)CC#CC2=CC=C(C=C2)CN(CC(C)(C)C)C3=NC(=NC=C3)C#N.
What is the InChIKey of 4-[[4-[3-(4-Acetylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile?
The InChIKey is CVWJHUXMUWIQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-21(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,13-17,19-20H2,1-4H3.
What are the key properties of 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)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile has a molecular weight of 444.60 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(4-Acetylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 9980918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).