N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C22H29FN6O — CID 50944903

IUPACN-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)Nc3cccc(F)c3C)CC2)nc(N2CCCCC2)n1
InChIInChI=1S/C22H29FN6O/c1-16-15-20(26-21(24-16)28-9-4-3-5-10-28)27-11-13-29(14-12-27)22(30)25-19-8-6-7-18(23)17(19)2/h6-8,15H,3-5,9-14H2,1-2H3,(H,25,30)
InChIKeyNVKAHELXZVYQEW-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.58
Rot. Bonds3

About N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 50944903) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID50944903
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC NameN-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)Nc3cccc(F)c3C)CC2)nc(N2CCCCC2)n1
InChIInChI=1S/C22H29FN6O/c1-16-15-20(26-21(24-16)28-9-4-3-5-10-28)27-11-13-29(14-12-27)22(30)25-19-8-6-7-18(23)17(19)2/h6-8,15H,3-5,9-14H2,1-2H3,(H,25,30)
InChIKeyNVKAHELXZVYQEW-UHFFFAOYSA-N
XLogP3.58
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921706
N-(2,6-difluorophenyl)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122339434
N-(2,4-difluorophenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699290
N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50947814
N-(2-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50944895
N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 122333220
N-(3,4-difluorophenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 122332977
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
N-(2-ethoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921511
N-(2,4-dimethylphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032031
N-(2,5-dimethylphenyl)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 53047716
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 53047696

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 50944903) is N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is Cc1cc(N2CCN(C(=O)Nc3cccc(F)c3C)CC2)nc(N2CCCCC2)n1.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is NVKAHELXZVYQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-16-15-20(26-21(24-16)28-9-4-3-5-10-28)27-11-13-29(14-12-27)22(30)25-19-8-6-7-18(23)17(19)2/h6-8,15H,3-5,9-14H2,1-2H3,(H,25,30).
What are the key properties of N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 50944903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).