(1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide

C23H25ClN6O3S — CID 174021333

IUPAC(1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1[C@H](C)C[C@](O)(n2cnc3c(NC4CC4)nc(C#Cc4ccc(Cl)s4)nc32)[C@@]1(C)O
InChIInChI=1S/C23H25ClN6O3S/c1-12-10-23(33,22(2,32)17(12)21(31)25-3)30-11-26-18-19(27-13-4-5-13)28-16(29-20(18)30)9-7-14-6-8-15(24)34-14/h6,8,11-13,17,32-33H,4-5,10H2,1-3H3,(H,25,31)(H,27,28,29)/t12-,17-,22+,23-/m1/s1
InChIKeyJVZGUDZDVSOHJN-SBFIGXDYSA-N
MW501.01 g/mol
LogP2.31
Rot. Bonds4

About (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide

(1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide (PubChem CID 174021333) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide
PubChem CID174021333
Molecular FormulaC23H25ClN6O3S
Molecular Weight501.01 g/mol
Exact Mass500.14
IUPAC Name(1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1[C@H](C)C[C@](O)(n2cnc3c(NC4CC4)nc(C#Cc4ccc(Cl)s4)nc32)[C@@]1(C)O
InChIInChI=1S/C23H25ClN6O3S/c1-12-10-23(33,22(2,32)17(12)21(31)25-3)30-11-26-18-19(27-13-4-5-13)28-16(29-20(18)30)9-7-14-6-8-15(24)34-14/h6,8,11-13,17,32-33H,4-5,10H2,1-3H3,(H,25,31)(H,27,28,29)/t12-,17-,22+,23-/m1/s1
InChIKeyJVZGUDZDVSOHJN-SBFIGXDYSA-N
XLogP2.31
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide (CID 174021333) is (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide is CNC(=O)[C@H]1[C@H](C)C[C@](O)(n2cnc3c(NC4CC4)nc(C#Cc4ccc(Cl)s4)nc32)[C@@]1(C)O.
What is the InChIKey of (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide?
The InChIKey is JVZGUDZDVSOHJN-SBFIGXDYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-12-10-23(33,22(2,32)17(12)21(31)25-3)30-11-26-18-19(27-13-4-5-13)28-16(29-20(18)30)9-7-14-6-8-15(24)34-14/h6,8,11-13,17,32-33H,4-5,10H2,1-3H3,(H,25,31)(H,27,28,29)/t12-,17-,22+,23-/m1/s1.
What are the key properties of (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide?
(1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-3-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N,2,5-trimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 174021333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).