2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide

C21H26ClF2N5O2 — CID 91562011

IUPAC2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)c(Nc2ncc(C(C)(F)F)c(NC3CCCCC3)n2)cc1Cl
InChIInChI=1S/C21H26ClF2N5O2/c1-21(23,24)14-11-26-20(29-18(14)27-12-7-5-4-6-8-12)28-16-10-15(22)13(19(30)25-2)9-17(16)31-3/h9-12H,4-8H2,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyKYZCUAJJZIWFLX-UHFFFAOYSA-N
MW453.92 g/mol
LogP5.10
Rot. Bonds7

About 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide

2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide (PubChem CID 91562011) has the molecular formula C21H26ClF2N5O2 and a molecular weight of 453.92 g/mol. Its IUPAC name is 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide
PubChem CID91562011
Molecular FormulaC21H26ClF2N5O2
Molecular Weight453.92 g/mol
Exact Mass453.17
IUPAC Name2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)c(Nc2ncc(C(C)(F)F)c(NC3CCCCC3)n2)cc1Cl
InChIInChI=1S/C21H26ClF2N5O2/c1-21(23,24)14-11-26-20(29-18(14)27-12-7-5-4-6-8-12)28-16-10-15(22)13(19(30)25-2)9-17(16)31-3/h9-12H,4-8H2,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyKYZCUAJJZIWFLX-UHFFFAOYSA-N
XLogP5.10
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67220581
2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77495177
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2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58522666
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CID 129281932
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CID 71585006
(2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide (CID 91562011) is 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(OC)c(Nc2ncc(C(C)(F)F)c(NC3CCCCC3)n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide?
The InChIKey is KYZCUAJJZIWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N5O2/c1-21(23,24)14-11-26-20(29-18(14)27-12-7-5-4-6-8-12)28-16-10-15(22)13(19(30)25-2)9-17(16)31-3/h9-12H,4-8H2,1-3H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide?
2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide has a molecular weight of 453.92 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(cyclohexylamino)-5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 91562011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).