N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

C23H28ClN7O3 — CID 50948012

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1Cl
InChIInChI=1S/C23H28ClN7O3/c1-14-10-15(2)31(28-14)22-13-21(25-16(3)26-22)29-6-8-30(9-7-29)23(32)27-18-11-17(24)19(33-4)12-20(18)34-5/h10-13H,6-9H2,1-5H3,(H,27,32)
InChIKeyPMOMPUQLMITKGH-UHFFFAOYSA-N
MW485.98 g/mol
LogP3.61
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 50948012) has the molecular formula C23H28ClN7O3 and a molecular weight of 485.98 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID50948012
Molecular FormulaC23H28ClN7O3
Molecular Weight485.98 g/mol
Exact Mass485.19
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1Cl
InChIInChI=1S/C23H28ClN7O3/c1-14-10-15(2)31(28-14)22-13-21(25-16(3)26-22)29-6-8-30(9-7-29)23(32)27-18-11-17(24)19(33-4)12-20(18)34-5/h10-13H,6-9H2,1-5H3,(H,27,32)
InChIKeyPMOMPUQLMITKGH-UHFFFAOYSA-N
XLogP3.61
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699057
N-(2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50947804
N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50753181
N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56920390
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 122338007
N-(5-chloro-2,4-dimethoxyphenyl)-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 23934790
N-(5-chloro-2,4-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 3404420
N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375484
N-(5-chloro-2,4-dimethoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 26877253
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 122338082
4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122338002

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (CID 50948012) is N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is COc1cc(OC)c(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is PMOMPUQLMITKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O3/c1-14-10-15(2)31(28-14)22-13-21(25-16(3)26-22)29-6-8-30(9-7-29)23(32)27-18-11-17(24)19(33-4)12-20(18)34-5/h10-13H,6-9H2,1-5H3,(H,27,32).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 485.98 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 50948012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).