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

C22H23ClN6O3S — CID 122188573

IUPAC(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C)C)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C22H23ClN6O3S/c1-10(2)26-19-15-20(28-14(27-19)7-5-11-4-6-13(23)33-11)29(9-25-15)16-12-8-22(12,21(32)24-3)18(31)17(16)30/h4,6,9-10,12,16-18,30-31H,8H2,1-3H3,(H,24,32)(H,26,27,28)/t12-,16-,17+,18+,22+/m1/s1
InChIKeyZZKYCXDDFGDRLG-YWNJHDJRSA-N
MW486.99 g/mol
LogP1.79
Rot. Bonds4

About (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propan-2-ylamino)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-(propan-2-ylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 122188573) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propan-2-ylamino)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-(propan-2-ylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID122188573
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC Name(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C)C)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C22H23ClN6O3S/c1-10(2)26-19-15-20(28-14(27-19)7-5-11-4-6-13(23)33-11)29(9-25-15)16-12-8-22(12,21(32)24-3)18(31)17(16)30/h4,6,9-10,12,16-18,30-31H,8H2,1-3H3,(H,24,32)(H,26,27,28)/t12-,16-,17+,18+,22+/m1/s1
InChIKeyZZKYCXDDFGDRLG-YWNJHDJRSA-N
XLogP1.79
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 51.79
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-(propan-2-ylamino)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-(propan-2-ylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 122188573) is (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)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(NC(C)C)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-(propan-2-ylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is ZZKYCXDDFGDRLG-YWNJHDJRSA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-10(2)26-19-15-20(28-14(27-19)7-5-11-4-6-13(23)33-11)29(9-25-15)16-12-8-22(12,21(32)24-3)18(31)17(16)30/h4,6,9-10,12,16-18,30-31H,8H2,1-3H3,(H,24,32)(H,26,27,28)/t12-,16-,17+,18+,22+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propan-2-ylamino)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-(propan-2-ylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 486.99 g/mol, XLogP of 1.79, 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-(propan-2-ylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 122188573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).