(1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol

C17H28N4O2 — CID 123691878

IUPAC(1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@@H](Nc2ccnc(NCC3CCCCC3)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H28N4O2/c1-11-9-13(16(23)15(11)22)20-14-7-8-18-17(21-14)19-10-12-5-3-2-4-6-12/h7-8,11-13,15-16,22-23H,2-6,9-10H2,1H3,(H2,18,19,20,21)/t11-,13-,15-,16+/m1/s1
InChIKeyAKOBEHYBUZAJTP-CUBALJKWSA-N
MW320.44 g/mol
LogP2.01
Rot. Bonds5

About (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (PubChem CID 123691878) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
PubChem CID123691878
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@@H](Nc2ccnc(NCC3CCCCC3)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H28N4O2/c1-11-9-13(16(23)15(11)22)20-14-7-8-18-17(21-14)19-10-12-5-3-2-4-6-12/h7-8,11-13,15-16,22-23H,2-6,9-10H2,1H3,(H2,18,19,20,21)/t11-,13-,15-,16+/m1/s1
InChIKeyAKOBEHYBUZAJTP-CUBALJKWSA-N
XLogP2.01
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol 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 (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (CID 123691878) is (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is C[C@@H]1C[C@@H](Nc2ccnc(NCC3CCCCC3)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The InChIKey is AKOBEHYBUZAJTP-CUBALJKWSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11-9-13(16(23)15(11)22)20-14-7-8-18-17(21-14)19-10-12-5-3-2-4-6-12/h7-8,11-13,15-16,22-23H,2-6,9-10H2,1H3,(H2,18,19,20,21)/t11-,13-,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol has a molecular weight of 320.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is sourced from PubChem (CID 123691878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).