[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid

C24H30F3N7O3 — CID 69494444

IUPAC[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC4CCCCC4NC(=O)O)n3)cc2)CC1
InChIInChI=1S/C24H30F3N7O3/c1-33-10-12-34(13-11-33)21(35)15-6-8-16(9-7-15)29-22-28-14-17(24(25,26)27)20(32-22)30-18-4-2-3-5-19(18)31-23(36)37/h6-9,14,18-19,31H,2-5,10-13H2,1H3,(H,36,37)(H2,28,29,30,32)
InChIKeyPWWODYPUVYERPR-UHFFFAOYSA-N
MW521.54 g/mol
LogP3.62
Rot. Bonds6

About [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid

[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid (PubChem CID 69494444) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
PubChem CID69494444
Molecular FormulaC24H30F3N7O3
Molecular Weight521.54 g/mol
Exact Mass521.24
IUPAC Name[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC4CCCCC4NC(=O)O)n3)cc2)CC1
InChIInChI=1S/C24H30F3N7O3/c1-33-10-12-34(13-11-33)21(35)15-6-8-16(9-7-15)29-22-28-14-17(24(25,26)27)20(32-22)30-18-4-2-3-5-19(18)31-23(36)37/h6-9,14,18-19,31H,2-5,10-13H2,1H3,(H,36,37)(H2,28,29,30,32)
InChIKeyPWWODYPUVYERPR-UHFFFAOYSA-N
XLogP3.62
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 58809834
N-[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 68850562
methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 159245738
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide
CID 162582761
[4-[[4-(cyclopentylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464688
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464695
cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane
CID 160995981
cis-(1S,2R)-2-[[2-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809947
methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 158425485
methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 158698193
cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809928

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid (CID 69494444) is [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC4CCCCC4NC(=O)O)n3)cc2)CC1.
What is the InChIKey of [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is PWWODYPUVYERPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c1-33-10-12-34(13-11-33)21(35)15-6-8-16(9-7-15)29-22-28-14-17(24(25,26)27)20(32-22)30-18-4-2-3-5-19(18)31-23(36)37/h6-9,14,18-19,31H,2-5,10-13H2,1H3,(H,36,37)(H2,28,29,30,32).
What are the key properties of [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 521.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 69494444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).