N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide

C21H28F2N6O — CID 23027181

IUPACN-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
SMILESCN(C)c1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H28F2N6O/c1-28(2)18-12-19(29(3)4)27-21(26-18)25-15-8-6-14(7-9-15)24-20(30)13-5-10-16(22)17(23)11-13/h5,10-12,14-15H,6-9H2,1-4H3,(H,24,30)(H,25,26,27)
InChIKeyOITPKJMPACUWKM-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.04
Rot. Bonds6

About N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide

N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide (PubChem CID 23027181) has the molecular formula C21H28F2N6O and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
PubChem CID23027181
Molecular FormulaC21H28F2N6O
Molecular Weight418.49 g/mol
Exact Mass418.23
IUPAC NameN-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
SMILESCN(C)c1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H28F2N6O/c1-28(2)18-12-19(29(3)4)27-21(26-18)25-15-8-6-14(7-9-15)24-20(30)13-5-10-16(22)17(23)11-13/h5,10-12,14-15H,6-9H2,1-4H3,(H,24,30)(H,25,26,27)
InChIKeyOITPKJMPACUWKM-UHFFFAOYSA-N
XLogP3.04
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide (CID 23027181) is N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide is CN(C)c1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The InChIKey is OITPKJMPACUWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O/c1-28(2)18-12-19(29(3)4)27-21(26-18)25-15-8-6-14(7-9-15)24-20(30)13-5-10-16(22)17(23)11-13/h5,10-12,14-15H,6-9H2,1-4H3,(H,24,30)(H,25,26,27).
What are the key properties of N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide has a molecular weight of 418.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide is sourced from PubChem (CID 23027181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).