CID 163880479

C19H15FIN6O3S- — CID 163880479

IUPAC—
SMILESCNC(=O)[C@@]12[I-]C1C(n1cnc3c(NC)nc(C#Cc4ccc(F)s4)nc31)=C(O)C2O
InChIInChI=1S/C19H15FIN6O3S/c1-22-16-11-17(26-10(25-16)6-4-8-3-5-9(20)31-8)27(7-24-11)12-13(28)15(29)19(14(12)21-19)18(30)23-2/h3,5,7,14-15,28-29H,1-2H3,(H,23,30)(H,22,25,26)/q-1/t14?,15?,19-/m1/s1
InChIKeyQKQLAUQHGRRALT-JFIBYHEFSA-N
MW553.34 g/mol
LogP-2.47
Rot. Bonds3

About CID 163880479

CID 163880479 (PubChem CID 163880479) has the molecular formula C19H15FIN6O3S- and a molecular weight of 553.34 g/mol.

Molecular Properties

Compound NameCID 163880479
PubChem CID163880479
Molecular FormulaC19H15FIN6O3S-
Molecular Weight553.34 g/mol
Exact Mass553.00
IUPAC Name—
SMILESCNC(=O)[C@@]12[I-]C1C(n1cnc3c(NC)nc(C#Cc4ccc(F)s4)nc31)=C(O)C2O
InChIInChI=1S/C19H15FIN6O3S/c1-22-16-11-17(26-10(25-16)6-4-8-3-5-9(20)31-8)27(7-24-11)12-13(28)15(29)19(14(12)21-19)18(30)23-2/h3,5,7,14-15,28-29H,1-2H3,(H,23,30)(H,22,25,26)/q-1/t14?,15?,19-/m1/s1
InChIKeyQKQLAUQHGRRALT-JFIBYHEFSA-N
XLogP-2.47
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.34
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
ethyl (1S,2R,3S,4R,5S)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
CID 162657269
[(1S,2R,3S)-3-[(2S)-2-amino-1-hydroxy-3-methylbutoxy]-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate
CID 155380989
(1S,2R,3S,4R)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146426936
(2S,3S,4R,5R)-5-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 162676871
4-[[2-(3-carboxypropanoyloxy)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-oxobutanoic acid
CID 155380969
[(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
CID 155380911
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 154694125
[2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate
CID 155381033
(1R,2R,4R)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123435
(2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 162647437
(1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 154827198

Frequently Asked Questions

What is the IUPAC name of CID 163880479?
The IUPAC name of CID 163880479 (CID 163880479) is not available.
What is the SMILES notation for CID 163880479?
The canonical SMILES for CID 163880479 is CNC(=O)[C@@]12[I-]C1C(n1cnc3c(NC)nc(C#Cc4ccc(F)s4)nc31)=C(O)C2O.
What is the InChIKey of CID 163880479?
The InChIKey is QKQLAUQHGRRALT-JFIBYHEFSA-N. The full InChI is InChI=1S/C19H15FIN6O3S/c1-22-16-11-17(26-10(25-16)6-4-8-3-5-9(20)31-8)27(7-24-11)12-13(28)15(29)19(14(12)21-19)18(30)23-2/h3,5,7,14-15,28-29H,1-2H3,(H,23,30)(H,22,25,26)/q-1/t14?,15?,19-/m1/s1.
What are the key properties of CID 163880479?
CID 163880479 has a molecular weight of 553.34 g/mol, XLogP of -2.47, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163880479 is sourced from PubChem (CID 163880479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).