4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C26H28F3N7O — CID 25167442

IUPAC4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2)CC1
InChIInChI=1S/C26H28F3N7O/c27-26(28,29)37-23-6-2-1-5-20(23)16-34-25-35-17-21(12-30)24(36-25)33-14-18-7-9-22(10-8-18)32-15-19-4-3-11-31-13-19/h1-6,11,13,17-18,22,32H,7-10,14-16H2,(H2,33,34,35,36)
InChIKeyBKTHHOPFGKYMTK-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.01
Rot. Bonds10

About 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 25167442) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID25167442
Molecular FormulaC26H28F3N7O
Molecular Weight511.55 g/mol
Exact Mass511.23
IUPAC Name4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2)CC1
InChIInChI=1S/C26H28F3N7O/c27-26(28,29)37-23-6-2-1-5-20(23)16-34-25-35-17-21(12-30)24(36-25)33-14-18-7-9-22(10-8-18)32-15-19-4-3-11-31-13-19/h1-6,11,13,17-18,22,32H,7-10,14-16H2,(H2,33,34,35,36)
InChIKeyBKTHHOPFGKYMTK-UHFFFAOYSA-N
XLogP5.01
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 25167442) is 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2)CC1.
What is the InChIKey of 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is BKTHHOPFGKYMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c27-26(28,29)37-23-6-2-1-5-20(23)16-34-25-35-17-21(12-30)24(36-25)33-14-18-7-9-22(10-8-18)32-15-19-4-3-11-31-13-19/h1-6,11,13,17-18,22,32H,7-10,14-16H2,(H2,33,34,35,36).
What are the key properties of 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 511.55 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25167442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).