3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol

C14H19N3OS — CID 123779854

IUPAC3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESCC1=CCSc2ncnc(NC3CCCC(O)C3)c21
InChIInChI=1S/C14H19N3OS/c1-9-5-6-19-14-12(9)13(15-8-16-14)17-10-3-2-4-11(18)7-10/h5,8,10-11,18H,2-4,6-7H2,1H3,(H,15,16,17)
InChIKeyVODQWRHDYJVRBZ-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.70
Rot. Bonds2

About 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol

3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol (PubChem CID 123779854) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
PubChem CID123779854
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESCC1=CCSc2ncnc(NC3CCCC(O)C3)c21
InChIInChI=1S/C14H19N3OS/c1-9-5-6-19-14-12(9)13(15-8-16-14)17-10-3-2-4-11(18)7-10/h5,8,10-11,18H,2-4,6-7H2,1H3,(H,15,16,17)
InChIKeyVODQWRHDYJVRBZ-UHFFFAOYSA-N
XLogP2.70
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-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-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol (CID 123779854) is 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol is CC1=CCSc2ncnc(NC3CCCC(O)C3)c21.
What is the InChIKey of 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is VODQWRHDYJVRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-5-6-19-14-12(9)13(15-8-16-14)17-10-3-2-4-11(18)7-10/h5,8,10-11,18H,2-4,6-7H2,1H3,(H,15,16,17).
What are the key properties of 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol?
3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 277.39 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-7H-thiopyrano[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 123779854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).