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

C31H39F3N6O2 — CID 76760742

IUPAC4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NCC1CCC(O)CC1)C(C3)C2
InChIInChI=1S/C31H39F3N6O2/c32-31(33,34)42-26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40)
InChIKeyHZKBCPGIZACHJD-UHFFFAOYSA-N
MW584.69 g/mol
LogP5.61
Rot. Bonds10

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

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760742) has the molecular formula C31H39F3N6O2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76760742
Molecular FormulaC31H39F3N6O2
Molecular Weight584.69 g/mol
Exact Mass584.31
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NCC1CCC(O)CC1)C(C3)C2
InChIInChI=1S/C31H39F3N6O2/c32-31(33,34)42-26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40)
InChIKeyHZKBCPGIZACHJD-UHFFFAOYSA-N
XLogP5.61
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 55.61
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)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 76760742) is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NCC1CCC(O)CC1)C(C3)C2.
What is the InChIKey of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is HZKBCPGIZACHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O2/c32-31(33,34)42-26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40).
What are the key properties of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 584.69 g/mol, XLogP of 5.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).