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

C15H18ClF3N4O3 — CID 91148919

IUPAC3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol
SMILESC#Cc1c(Cl)nc(NCC(F)(F)F)nc1NC1CC(COC)C(O)C1O
InChIInChI=1S/C15H18ClF3N4O3/c1-3-8-12(16)22-14(20-6-15(17,18)19)23-13(8)21-9-4-7(5-26-2)10(24)11(9)25/h1,7,9-11,24-25H,4-6H2,2H3,(H2,20,21,22,23)
InChIKeyHYGRSGKFIUOCQS-UHFFFAOYSA-N
MW394.78 g/mol
LogP1.25
Rot. Bonds6

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

3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol (PubChem CID 91148919) has the molecular formula C15H18ClF3N4O3 and a molecular weight of 394.78 g/mol. Its IUPAC name is 3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol
PubChem CID91148919
Molecular FormulaC15H18ClF3N4O3
Molecular Weight394.78 g/mol
Exact Mass394.10
IUPAC Name3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol
SMILESC#Cc1c(Cl)nc(NCC(F)(F)F)nc1NC1CC(COC)C(O)C1O
InChIInChI=1S/C15H18ClF3N4O3/c1-3-8-12(16)22-14(20-6-15(17,18)19)23-13(8)21-9-4-7(5-26-2)10(24)11(9)25/h1,7,9-11,24-25H,4-6H2,2H3,(H2,20,21,22,23)
InChIKeyHYGRSGKFIUOCQS-UHFFFAOYSA-N
XLogP1.25
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol?
The IUPAC name of 3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol (CID 91148919) is 3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for 3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for 3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol is C#Cc1c(Cl)nc(NCC(F)(F)F)nc1NC1CC(COC)C(O)C1O.
What is the InChIKey of 3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol?
The InChIKey is HYGRSGKFIUOCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N4O3/c1-3-8-12(16)22-14(20-6-15(17,18)19)23-13(8)21-9-4-7(5-26-2)10(24)11(9)25/h1,7,9-11,24-25H,4-6H2,2H3,(H2,20,21,22,23).
What are the key properties of 3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol?
3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol has a molecular weight of 394.78 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(methoxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 91148919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).