4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C30H37F3N6O2 — CID 76760724

IUPAC4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCC(O)CC1)C(C3)C2
InChIInChI=1S/C30H37F3N6O2/c31-30(32,33)41-25-4-2-1-3-19(25)15-35-28-36-16-22(14-34)27(39-28)37-17-29-11-18-9-20(12-29)26(21(10-18)13-29)38-23-5-7-24(40)8-6-23/h1-4,16,18,20-21,23-24,26,38,40H,5-13,15,17H2,(H2,35,36,37,39)
InChIKeyZSRMISLFIAYLCO-UHFFFAOYSA-N
MW570.66 g/mol
LogP5.36
Rot. Bonds9

About 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760724) has the molecular formula C30H37F3N6O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76760724
Molecular FormulaC30H37F3N6O2
Molecular Weight570.66 g/mol
Exact Mass570.29
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCC(O)CC1)C(C3)C2
InChIInChI=1S/C30H37F3N6O2/c31-30(32,33)41-25-4-2-1-3-19(25)15-35-28-36-16-22(14-34)27(39-28)37-17-29-11-18-9-20(12-29)26(21(10-18)13-29)38-23-5-7-24(40)8-6-23/h1-4,16,18,20-21,23-24,26,38,40H,5-13,15,17H2,(H2,35,36,37,39)
InChIKeyZSRMISLFIAYLCO-UHFFFAOYSA-N
XLogP5.36
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 76760724) is 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCC(O)CC1)C(C3)C2.
What is the InChIKey of 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZSRMISLFIAYLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O2/c31-30(32,33)41-25-4-2-1-3-19(25)15-35-28-36-16-22(14-34)27(39-28)37-17-29-11-18-9-20(12-29)26(21(10-18)13-29)38-23-5-7-24(40)8-6-23/h1-4,16,18,20-21,23-24,26,38,40H,5-13,15,17H2,(H2,35,36,37,39).
What are the key properties of 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 570.66 g/mol, XLogP of 5.36, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).