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

C25H29N5O — CID 10047480

IUPAC4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccc(C#CCN2CCC(=O)CC2)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C25H29N5O/c1-25(2,3)19-30(24-10-13-27-23(17-26)28-24)18-21-8-6-20(7-9-21)5-4-14-29-15-11-22(31)12-16-29/h6-10,13H,11-12,14-16,18-19H2,1-3H3
InChIKeyUYIYPCWTUCAVMB-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.42
Rot. Bonds5

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

4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (PubChem CID 10047480) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
PubChem CID10047480
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccc(C#CCN2CCC(=O)CC2)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C25H29N5O/c1-25(2,3)19-30(24-10-13-27-23(17-26)28-24)18-21-8-6-20(7-9-21)5-4-14-29-15-11-22(31)12-16-29/h6-10,13H,11-12,14-16,18-19H2,1-3H3
InChIKeyUYIYPCWTUCAVMB-UHFFFAOYSA-N
XLogP3.42
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.42
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

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-[[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
4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10002115
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
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one
CID 97237974
2-[2,2-dimethylpropyl-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]amino]pyrimidine-4-carbonitrile
CID 168991205
5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile
CID 69463631
8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one
CID 143061285

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (CID 10047480) is 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is CC(C)(C)CN(Cc1ccc(C#CCN2CCC(=O)CC2)cc1)c1ccnc(C#N)n1.
What is the InChIKey of 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The InChIKey is UYIYPCWTUCAVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-25(2,3)19-30(24-10-13-27-23(17-26)28-24)18-21-8-6-20(7-9-21)5-4-14-29-15-11-22(31)12-16-29/h6-10,13H,11-12,14-16,18-19H2,1-3H3.
What are the key properties of 4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile has a molecular weight of 415.54 g/mol, XLogP of 3.42, 5 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-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10047480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).