3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol

C21H29F3N4O2 — CID 11856273

IUPAC3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol
SMILESOC1CCC(Nc2ncc(C(F)(F)F)c(NC34CC5CC(CC(O)(C5)C3)C4)n2)CC1
InChIInChI=1S/C21H29F3N4O2/c22-21(23,24)16-10-25-18(26-14-1-3-15(29)4-2-14)27-17(16)28-19-6-12-5-13(7-19)9-20(30,8-12)11-19/h10,12-15,29-30H,1-9,11H2,(H2,25,26,27,28)
InChIKeyURFXBQPKXUWFFL-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.71
Rot. Bonds4

About 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol

3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol (PubChem CID 11856273) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol
PubChem CID11856273
Molecular FormulaC21H29F3N4O2
Molecular Weight426.48 g/mol
Exact Mass426.22
IUPAC Name3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol
SMILESOC1CCC(Nc2ncc(C(F)(F)F)c(NC34CC5CC(CC(O)(C5)C3)C4)n2)CC1
InChIInChI=1S/C21H29F3N4O2/c22-21(23,24)16-10-25-18(26-14-1-3-15(29)4-2-14)27-17(16)28-19-6-12-5-13(7-19)9-20(30,8-12)11-19/h10,12-15,29-30H,1-9,11H2,(H2,25,26,27,28)
InChIKeyURFXBQPKXUWFFL-UHFFFAOYSA-N
XLogP3.71
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol?
The IUPAC name of 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol (CID 11856273) is 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol is OC1CCC(Nc2ncc(C(F)(F)F)c(NC34CC5CC(CC(O)(C5)C3)C4)n2)CC1.
What is the InChIKey of 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol?
The InChIKey is URFXBQPKXUWFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2/c22-21(23,24)16-10-25-18(26-14-1-3-15(29)4-2-14)27-17(16)28-19-6-12-5-13(7-19)9-20(30,8-12)11-19/h10,12-15,29-30H,1-9,11H2,(H2,25,26,27,28).
What are the key properties of 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol?
3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol has a molecular weight of 426.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 11856273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).