(1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C21H18F4N6O3S — CID 155380963

IUPAC(1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12CC1[C@@H](n1c(C(F)(F)F)nc3c(NC)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C21H18F4N6O3S/c1-26-16-12-17(29-11(28-16)6-4-8-3-5-10(22)35-8)31(18(30-12)21(23,24)25)13-9-7-20(9,19(34)27-2)15(33)14(13)32/h3,5,9,13-15,32-33H,7H2,1-2H3,(H,27,34)(H,26,28,29)/t9?,13-,14+,15+,20+/m1/s1
InChIKeySVUYKUWDQDDRJJ-PQSGJCQOSA-N
MW510.47 g/mol
LogP1.52
Rot. Bonds3

About (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 155380963) has the molecular formula C21H18F4N6O3S and a molecular weight of 510.47 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID155380963
Molecular FormulaC21H18F4N6O3S
Molecular Weight510.47 g/mol
Exact Mass510.11
IUPAC Name(1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12CC1[C@@H](n1c(C(F)(F)F)nc3c(NC)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C21H18F4N6O3S/c1-26-16-12-17(29-11(28-16)6-4-8-3-5-10(22)35-8)31(18(30-12)21(23,24)25)13-9-7-20(9,19(34)27-2)15(33)14(13)32/h3,5,9,13-15,32-33H,7H2,1-2H3,(H,27,34)(H,26,28,29)/t9?,13-,14+,15+,20+/m1/s1
InChIKeySVUYKUWDQDDRJJ-PQSGJCQOSA-N
XLogP1.52
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 155380963) is (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@@]12CC1[C@@H](n1c(C(F)(F)F)nc3c(NC)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is SVUYKUWDQDDRJJ-PQSGJCQOSA-N. The full InChI is InChI=1S/C21H18F4N6O3S/c1-26-16-12-17(29-11(28-16)6-4-8-3-5-10(22)35-8)31(18(30-12)21(23,24)25)13-9-7-20(9,19(34)27-2)15(33)14(13)32/h3,5,9,13-15,32-33H,7H2,1-2H3,(H,27,34)(H,26,28,29)/t9?,13-,14+,15+,20+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 510.47 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 155380963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).