N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide

C26H37N7O2 — CID 11619941

IUPACN-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide
SMILESCCOCCN1CCN(c2ccc(C(=O)NCc3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIInChI=1S/C26H37N7O2/c1-5-35-15-14-32-10-12-33(13-11-32)22-8-6-20(7-9-22)25(34)29-18-21-17-28-23(16-27)31-24(21)30-19-26(2,3)4/h6-9,17H,5,10-15,18-19H2,1-4H3,(H,29,34)(H,28,30,31)
InChIKeyOPIQYRAOAKVXFN-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.89
Rot. Bonds10

About N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide

N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide (PubChem CID 11619941) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide
PubChem CID11619941
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC NameN-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide
SMILESCCOCCN1CCN(c2ccc(C(=O)NCc3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIInChI=1S/C26H37N7O2/c1-5-35-15-14-32-10-12-33(13-11-32)22-8-6-20(7-9-22)25(34)29-18-21-17-28-23(16-27)31-24(21)30-19-26(2,3)4/h6-9,17H,5,10-15,18-19H2,1-4H3,(H,29,34)(H,28,30,31)
InChIKeyOPIQYRAOAKVXFN-UHFFFAOYSA-N
XLogP2.89
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 87932844
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
CID 143419560
N-[[4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]methyl]-2-methylpropan-2-amine
CID 155109476
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
CID 46914199
2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide
CID 91395110
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430
5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
CID 89021504
N-[1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]ethyl]-2-methylpropan-2-amine
CID 135179274
N-(2,2-dimethylpropyl)-4-morpholin-4-ylbenzamide
CID 110474046
4-cyano-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224510
3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 39990286
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419529

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide?
The IUPAC name of N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide (CID 11619941) is N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide is CCOCCN1CCN(c2ccc(C(=O)NCc3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1.
What is the InChIKey of N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide?
The InChIKey is OPIQYRAOAKVXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2/c1-5-35-15-14-32-10-12-33(13-11-32)22-8-6-20(7-9-22)25(34)29-18-21-17-28-23(16-27)31-24(21)30-19-26(2,3)4/h6-9,17H,5,10-15,18-19H2,1-4H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide?
N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide has a molecular weight of 479.63 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 11619941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).