3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide

C27H34N6O — CID 50783692

IUPAC3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide
SMILESCCCN1CCN(CCNC(=O)c2cccc(Nc3cc(-c4ccc(C)cc4)ncn3)c2)CC1
InChIInChI=1S/C27H34N6O/c1-3-12-32-14-16-33(17-15-32)13-11-28-27(34)23-5-4-6-24(18-23)31-26-19-25(29-20-30-26)22-9-7-21(2)8-10-22/h4-10,18-20H,3,11-17H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyYXTOUKBTFUSCFP-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.95
Rot. Bonds9

About 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide

3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide (PubChem CID 50783692) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide
PubChem CID50783692
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide
SMILESCCCN1CCN(CCNC(=O)c2cccc(Nc3cc(-c4ccc(C)cc4)ncn3)c2)CC1
InChIInChI=1S/C27H34N6O/c1-3-12-32-14-16-33(17-15-32)13-11-28-27(34)23-5-4-6-24(18-23)31-26-19-25(29-20-30-26)22-9-7-21(2)8-10-22/h4-10,18-20H,3,11-17H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyYXTOUKBTFUSCFP-UHFFFAOYSA-N
XLogP3.95
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 50783608
N-(3-morpholin-4-ylpropyl)-3-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 50783731
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783465
3-(6-aminopyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 118760625
3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 46327059
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327113
[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50783560
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-propylbenzamide
CID 50783837
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
CID 58958058
N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783567
N-butyl-N-ethyl-4-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327347

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide (CID 50783692) is 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide is CCCN1CCN(CCNC(=O)c2cccc(Nc3cc(-c4ccc(C)cc4)ncn3)c2)CC1.
What is the InChIKey of 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is YXTOUKBTFUSCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-3-12-32-14-16-33(17-15-32)13-11-28-27(34)23-5-4-6-24(18-23)31-26-19-25(29-20-30-26)22-9-7-21(2)8-10-22/h4-10,18-20H,3,11-17H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide?
3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 458.61 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 50783692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).