(1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C14H16ClF3N4O3 — CID 58570365

IUPAC(1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESC#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16ClF3N4O3/c1-2-7-11(15)21-13(19-5-14(16,17)18)22-12(7)20-8-3-6(4-23)9(24)10(8)25/h1,6,8-10,23-25H,3-5H2,(H2,19,20,21,22)/t6-,8-,9-,10+/m1/s1
InChIKeySETDGWQIOMZJLU-QQRDMOCMSA-N
MW380.75 g/mol
LogP0.60
Rot. Bonds5

About (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570365) has the molecular formula C14H16ClF3N4O3 and a molecular weight of 380.75 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570365
Molecular FormulaC14H16ClF3N4O3
Molecular Weight380.75 g/mol
Exact Mass380.09
IUPAC Name(1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESC#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16ClF3N4O3/c1-2-7-11(15)21-13(19-5-14(16,17)18)22-12(7)20-8-3-6(4-23)9(24)10(8)25/h1,6,8-10,23-25H,3-5H2,(H2,19,20,21,22)/t6-,8-,9-,10+/m1/s1
InChIKeySETDGWQIOMZJLU-QQRDMOCMSA-N
XLogP0.60
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570365) is (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is C#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is SETDGWQIOMZJLU-QQRDMOCMSA-N. The full InChI is InChI=1S/C14H16ClF3N4O3/c1-2-7-11(15)21-13(19-5-14(16,17)18)22-12(7)20-8-3-6(4-23)9(24)10(8)25/h1,6,8-10,23-25H,3-5H2,(H2,19,20,21,22)/t6-,8-,9-,10+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 380.75 g/mol, XLogP of 0.60, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).