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

C20H29ClN4O2 — CID 11856530

IUPAC3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol
SMILESOC1CCC(Nc2ncc(Cl)c(NC34CC5CC(CC(O)(C5)C3)C4)n2)CC1
InChIInChI=1S/C20H29ClN4O2/c21-16-10-22-18(23-14-1-3-15(26)4-2-14)24-17(16)25-19-6-12-5-13(7-19)9-20(27,8-12)11-19/h10,12-15,26-27H,1-9,11H2,(H2,22,23,24,25)
InChIKeyCPNVJHSWNCPSIP-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.34
Rot. Bonds4

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

3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol (PubChem CID 11856530) has the molecular formula C20H29ClN4O2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol
PubChem CID11856530
Molecular FormulaC20H29ClN4O2
Molecular Weight392.93 g/mol
Exact Mass392.20
IUPAC Name3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol
SMILESOC1CCC(Nc2ncc(Cl)c(NC34CC5CC(CC(O)(C5)C3)C4)n2)CC1
InChIInChI=1S/C20H29ClN4O2/c21-16-10-22-18(23-14-1-3-15(26)4-2-14)24-17(16)25-19-6-12-5-13(7-19)9-20(27,8-12)11-19/h10,12-15,26-27H,1-9,11H2,(H2,22,23,24,25)
InChIKeyCPNVJHSWNCPSIP-UHFFFAOYSA-N
XLogP3.34
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol?
The IUPAC name of 3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol (CID 11856530) is 3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for 3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for 3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol is OC1CCC(Nc2ncc(Cl)c(NC34CC5CC(CC(O)(C5)C3)C4)n2)CC1.
What is the InChIKey of 3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol?
The InChIKey is CPNVJHSWNCPSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O2/c21-16-10-22-18(23-14-1-3-15(26)4-2-14)24-17(16)25-19-6-12-5-13(7-19)9-20(27,8-12)11-19/h10,12-15,26-27H,1-9,11H2,(H2,22,23,24,25).
What are the key properties of 3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol?
3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol has a molecular weight of 392.93 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 11856530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).