4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C22H22F3N7O2 — CID 122349864

IUPAC4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCc1nc(Nc2ccccn2)cc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C22H22F3N7O2/c1-15-27-19(30-18-4-2-3-9-26-18)14-20(28-15)31-10-12-32(13-11-31)21(33)29-16-5-7-17(8-6-16)34-22(23,24)25/h2-9,14H,10-13H2,1H3,(H,29,33)(H,26,27,28,30)
InChIKeyKPTZZBYFXIUUCB-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.18
Rot. Bonds5

About 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 122349864) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID122349864
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCc1nc(Nc2ccccn2)cc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C22H22F3N7O2/c1-15-27-19(30-18-4-2-3-9-26-18)14-20(28-15)31-10-12-32(13-11-31)21(33)29-16-5-7-17(8-6-16)34-22(23,24)25/h2-9,14H,10-13H2,1H3,(H,29,33)(H,26,27,28,30)
InChIKeyKPTZZBYFXIUUCB-UHFFFAOYSA-N
XLogP4.18
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122317122
4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122340214
N-(4-methoxy-2-methylphenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 71800266
N-(4-ethoxyphenyl)-4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 122350226
N-(4-methoxyphenyl)-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 47001201
1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122350017
N-[3-(difluoromethoxy)phenyl]-4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 122350284
(2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350122
4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 50944540
2-cyclopentyl-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349902
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 122349768

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 122349864) is 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is Cc1nc(Nc2ccccn2)cc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is KPTZZBYFXIUUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-15-27-19(30-18-4-2-3-9-26-18)14-20(28-15)31-10-12-32(13-11-31)21(33)29-16-5-7-17(8-6-16)34-22(23,24)25/h2-9,14H,10-13H2,1H3,(H,29,33)(H,26,27,28,30).
What are the key properties of 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122349864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).