4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C50H59F6N13O2 — CID 87924158

IUPAC4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCCC1CCC(NCc2ccncc2)CC1
InChIInChI=1S/C27H30F3N7O.C23H29F3N6O/c28-27(29,30)38-24-4-2-1-3-21(24)17-35-26-36-18-22(15-31)25(37-26)33-14-11-19-5-7-23(8-6-19)34-16-20-9-12-32-13-10-20;1-15(2)31-19-9-7-16(8-10-19)12-28-21-18(11-27)14-30-22(32-21)29-13-17-5-3-4-6-20(17)33-23(24,25)26/h1-4,9-10,12-13,18-19,23,34H,5-8,11,14,16-17H2,(H2,33,35,36,37);3-6,14-16,19,31H,7-10,12-13H2,1-2H3,(H2,28,29,30,32)
InChIKeyJUDWHOWTPWKZQC-UHFFFAOYSA-N
MW988.10 g/mol
LogP10.23
Rot. Bonds20

About 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 87924158) has the molecular formula C50H59F6N13O2 and a molecular weight of 988.10 g/mol. Its IUPAC name is 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID87924158
Molecular FormulaC50H59F6N13O2
Molecular Weight988.10 g/mol
Exact Mass987.48
IUPAC Name4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCCC1CCC(NCc2ccncc2)CC1
InChIInChI=1S/C27H30F3N7O.C23H29F3N6O/c28-27(29,30)38-24-4-2-1-3-21(24)17-35-26-36-18-22(15-31)25(37-26)33-14-11-19-5-7-23(8-6-19)34-16-20-9-12-32-13-10-20;1-15(2)31-19-9-7-16(8-10-19)12-28-21-18(11-27)14-30-22(32-21)29-13-17-5-3-4-6-20(17)33-23(24,25)26/h1-4,9-10,12-13,18-19,23,34H,5-8,11,14,16-17H2,(H2,33,35,36,37);3-6,14-16,19,31H,7-10,12-13H2,1-2H3,(H2,28,29,30,32)
InChIKeyJUDWHOWTPWKZQC-UHFFFAOYSA-N
XLogP10.23
TPSA202.67 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500988.10
LogP ≤ 510.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 87924158) is 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is CC(C)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCCC1CCC(NCc2ccncc2)CC1.
What is the InChIKey of 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is JUDWHOWTPWKZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O.C23H29F3N6O/c28-27(29,30)38-24-4-2-1-3-21(24)17-35-26-36-18-22(15-31)25(37-26)33-14-11-19-5-7-23(8-6-19)34-16-20-9-12-32-13-10-20;1-15(2)31-19-9-7-16(8-10-19)12-28-21-18(11-27)14-30-22(32-21)29-13-17-5-3-4-6-20(17)33-23(24,25)26/h1-4,9-10,12-13,18-19,23,34H,5-8,11,14,16-17H2,(H2,33,35,36,37);3-6,14-16,19,31H,7-10,12-13H2,1-2H3,(H2,28,29,30,32).
What are the key properties of 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 988.10 g/mol, XLogP of 10.23, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(propan-2-ylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[2-[4-(pyridin-4-ylmethylamino)cyclohexyl]ethylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 87924158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).