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

C23H23ClN6O3S — CID 122188576

IUPAC(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylmethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC4CC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C23H23ClN6O3S/c1-25-22(33)23-8-13(23)17(18(31)19(23)32)30-10-27-16-20(26-9-11-2-3-11)28-15(29-21(16)30)7-5-12-4-6-14(24)34-12/h4,6,10-11,13,17-19,31-32H,2-3,8-9H2,1H3,(H,25,33)(H,26,28,29)/t13-,17-,18+,19+,23+/m1/s1
InChIKeySKIVTDUDCHYPDY-VYYPKGNMSA-N
MW499.00 g/mol
LogP1.79
Rot. Bonds5

About (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylmethylamino)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-(cyclopropylmethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 122188576) 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-(cyclopropylmethylamino)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-(cyclopropylmethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID122188576
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-(cyclopropylmethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCC4CC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C23H23ClN6O3S/c1-25-22(33)23-8-13(23)17(18(31)19(23)32)30-10-27-16-20(26-9-11-2-3-11)28-15(29-21(16)30)7-5-12-4-6-14(24)34-12/h4,6,10-11,13,17-19,31-32H,2-3,8-9H2,1H3,(H,25,33)(H,26,28,29)/t13-,17-,18+,19+,23+/m1/s1
InChIKeySKIVTDUDCHYPDY-VYYPKGNMSA-N
XLogP1.79
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 51.79
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,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylmethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

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Mrs5698
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(1s,2r,3s,4r,5s)-4-(2-((5-chlorothiophen-2-yl)ethynyl)-6-(methylamino)-9h-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118730351
(1S,2R,3S,4R,5S)-4-[2-[2-(4-aminophenyl)ethynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 57523214
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 57523625
(1S,2R,3S,4R,5S)-4-[2-[2-(2-chlorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 57523654
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CID 57523714
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CID 118730349
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-thiophen-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 118730350
(1S,2R,3S,4R,5S)-4-[2-[2-(5-bromothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118730352
methyl (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
CID 137633601
(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-pent-1-ynylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 44449034

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylmethylamino)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-(cyclopropylmethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 122188576) is (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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(NCC4CC4)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-(cyclopropylmethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is SKIVTDUDCHYPDY-VYYPKGNMSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-25-22(33)23-8-13(23)17(18(31)19(23)32)30-10-27-16-20(26-9-11-2-3-11)28-15(29-21(16)30)7-5-12-4-6-14(24)34-12/h4,6,10-11,13,17-19,31-32H,2-3,8-9H2,1H3,(H,25,33)(H,26,28,29)/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-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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 1.79, 5 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-(cyclopropylmethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 122188576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).