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

C23H23ClN6O3S — CID 122188575

IUPAC(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C23H23ClN6O3S/c1-25-22(33)23-9-13(23)17(18(31)19(23)32)30-10-26-16-20(27-11-3-2-4-11)28-15(29-21(16)30)8-6-12-5-7-14(24)34-12/h5,7,10-11,13,17-19,31-32H,2-4,9H2,1H3,(H,25,33)(H,27,28,29)/t13-,17-,18+,19+,23+/m1/s1
InChIKeyYDOKJMSQIQAPID-VYYPKGNMSA-N
MW499.00 g/mol
LogP1.93
Rot. Bonds4

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

(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 122188575) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID122188575
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C23H23ClN6O3S/c1-25-22(33)23-9-13(23)17(18(31)19(23)32)30-10-26-16-20(27-11-3-2-4-11)28-15(29-21(16)30)8-6-12-5-7-14(24)34-12/h5,7,10-11,13,17-19,31-32H,2-4,9H2,1H3,(H,25,33)(H,27,28,29)/t13-,17-,18+,19+,23+/m1/s1
InChIKeyYDOKJMSQIQAPID-VYYPKGNMSA-N
XLogP1.93
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 122188575) is (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is YDOKJMSQIQAPID-VYYPKGNMSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-25-22(33)23-9-13(23)17(18(31)19(23)32)30-10-26-16-20(27-11-3-2-4-11)28-15(29-21(16)30)8-6-12-5-7-14(24)34-12/h5,7,10-11,13,17-19,31-32H,2-4,9H2,1H3,(H,25,33)(H,27,28,29)/t13-,17-,18+,19+,23+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 499.00 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 122188575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).