2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide

C26H37N7O — CID 91395110

IUPAC2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide
SMILESCN1CCN(c2cccc(CC(C)(C)NC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1
InChIInChI=1S/C26H37N7O/c1-25(2,3)18-29-23-21(17-28-22(16-27)30-23)24(34)31-26(4,5)15-19-8-7-9-20(14-19)33-12-10-32(6)11-13-33/h7-9,14,17H,10-13,15,18H2,1-6H3,(H,31,34)(H,28,29,30)
InChIKeyNCHACXYXNBRRQW-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.31
Rot. Bonds7

About 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide

2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide (PubChem CID 91395110) has the molecular formula C26H37N7O and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide
PubChem CID91395110
Molecular FormulaC26H37N7O
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC Name2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide
SMILESCN1CCN(c2cccc(CC(C)(C)NC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1
InChIInChI=1S/C26H37N7O/c1-25(2,3)18-29-23-21(17-28-22(16-27)30-23)24(34)31-26(4,5)15-19-8-7-9-20(14-19)33-12-10-32(6)11-13-33/h7-9,14,17H,10-13,15,18H2,1-6H3,(H,31,34)(H,28,29,30)
InChIKeyNCHACXYXNBRRQW-UHFFFAOYSA-N
XLogP3.31
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide
CID 11619941
2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile
CID 68945856
1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]cyclopropan-1-ol
CID 117368545
2-(4-methylpiperazin-1-yl)-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
CID 84576829
4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile
CID 10476302
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
4-(2,2-dimethylpropylamino)-2-methylpyrimidine-5-carboxylic acid
CID 115148776
N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 87932844
1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine
CID 174744546
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
CID 149390927
N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile
CID 172938760

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide (CID 91395110) is 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide is CN1CCN(c2cccc(CC(C)(C)NC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1.
What is the InChIKey of 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is NCHACXYXNBRRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O/c1-25(2,3)18-29-23-21(17-28-22(16-27)30-23)24(34)31-26(4,5)15-19-8-7-9-20(14-19)33-12-10-32(6)11-13-33/h7-9,14,17H,10-13,15,18H2,1-6H3,(H,31,34)(H,28,29,30).
What are the key properties of 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide?
2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91395110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).