4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C27H36F3N7O3 — CID 77494982

IUPAC4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NC2CCCCC2NC(C)=O)n1
InChIInChI=1S/C27H36F3N7O3/c1-16(38)32-20-6-4-5-7-21(20)34-24-19(27(28,29)30)15-31-26(36-24)35-22-9-8-17(14-23(22)40-3)25(39)33-18-10-12-37(2)13-11-18/h8-9,14-15,18,20-21H,4-7,10-13H2,1-3H3,(H,32,38)(H,33,39)(H2,31,34,35,36)
InChIKeyZBONCIWSSAVFIZ-UHFFFAOYSA-N
MW563.63 g/mol
LogP3.93
Rot. Bonds8

About 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 77494982) has the molecular formula C27H36F3N7O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID77494982
Molecular FormulaC27H36F3N7O3
Molecular Weight563.63 g/mol
Exact Mass563.28
IUPAC Name4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NC2CCCCC2NC(C)=O)n1
InChIInChI=1S/C27H36F3N7O3/c1-16(38)32-20-6-4-5-7-21(20)34-24-19(27(28,29)30)15-31-26(36-24)35-22-9-8-17(14-23(22)40-3)25(39)33-18-10-12-37(2)13-11-18/h8-9,14-15,18,20-21H,4-7,10-13H2,1-3H3,(H,32,38)(H,33,39)(H2,31,34,35,36)
InChIKeyZBONCIWSSAVFIZ-UHFFFAOYSA-N
XLogP3.93
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 77494999
4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 77494993
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67220755
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58200999
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
4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58201158
3-methoxy-4-[[4-[[(1S,2S)-2-(3-methoxy-2-oxopropyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58200983
4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90290773
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
CID 89070558
CID 89070558
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993213

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 77494982) is 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NC2CCCCC2NC(C)=O)n1.
What is the InChIKey of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZBONCIWSSAVFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O3/c1-16(38)32-20-6-4-5-7-21(20)34-24-19(27(28,29)30)15-31-26(36-24)35-22-9-8-17(14-23(22)40-3)25(39)33-18-10-12-37(2)13-11-18/h8-9,14-15,18,20-21H,4-7,10-13H2,1-3H3,(H,32,38)(H,33,39)(H2,31,34,35,36).
What are the key properties of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 563.63 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 77494982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).