N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide

C27H29FN6O — CID 42778523

IUPACN-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCCc1nc(C)nc(N2CCCN(C(=O)Nc3cccc(C#N)c3)CC2)c1Cc1cccc(F)c1
InChIInChI=1S/C27H29FN6O/c1-3-25-24(17-20-7-4-9-22(28)15-20)26(31-19(2)30-25)33-11-6-12-34(14-13-33)27(35)32-23-10-5-8-21(16-23)18-29/h4-5,7-10,15-16H,3,6,11-14,17H2,1-2H3,(H,32,35)
InChIKeyNMEYBTKZIZPKON-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.69
Rot. Bonds5

About N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide

N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 42778523) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID42778523
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC NameN-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCCc1nc(C)nc(N2CCCN(C(=O)Nc3cccc(C#N)c3)CC2)c1Cc1cccc(F)c1
InChIInChI=1S/C27H29FN6O/c1-3-25-24(17-20-7-4-9-22(28)15-20)26(31-19(2)30-25)33-11-6-12-34(14-13-33)27(35)32-23-10-5-8-21(16-23)18-29/h4-5,7-10,15-16H,3,6,11-14,17H2,1-2H3,(H,32,35)
InChIKeyNMEYBTKZIZPKON-UHFFFAOYSA-N
XLogP4.69
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3276012
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42778524
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide
CID 1027694
4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 1030043
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867
N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 42775208
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide
CID 1027747
N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1030233

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide (CID 42778523) is N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide is CCc1nc(C)nc(N2CCCN(C(=O)Nc3cccc(C#N)c3)CC2)c1Cc1cccc(F)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is NMEYBTKZIZPKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-3-25-24(17-20-7-4-9-22(28)15-20)26(31-19(2)30-25)33-11-6-12-34(14-13-33)27(35)32-23-10-5-8-21(16-23)18-29/h4-5,7-10,15-16H,3,6,11-14,17H2,1-2H3,(H,32,35).
What are the key properties of N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42778523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).