(2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide

C23H23ClN8O3 — CID 170317272

IUPAC(2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1N[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H23ClN8O3/c1-25-23(35)15-17(33)18(34)22(29-15)32-11-28-16-20(27-8-12-5-3-2-4-6-12)30-19(31-21(16)32)13-7-14(24)10-26-9-13/h2-7,9-11,15,17-18,22,29,33-34H,8H2,1H3,(H,25,35)(H,27,30,31)/t15-,17+,18+,22-/m0/s1
InChIKeyWBJKMCGWYRYJSR-BREDGVMVSA-N
MW494.94 g/mol
LogP1.09
Rot. Bonds6

About (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide

(2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 170317272) has the molecular formula C23H23ClN8O3 and a molecular weight of 494.94 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID170317272
Molecular FormulaC23H23ClN8O3
Molecular Weight494.94 g/mol
Exact Mass494.16
IUPAC Name(2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1N[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H23ClN8O3/c1-25-23(35)15-17(33)18(34)22(29-15)32-11-28-16-20(27-8-12-5-3-2-4-6-12)30-19(31-21(16)32)13-7-14(24)10-26-9-13/h2-7,9-11,15,17-18,22,29,33-34H,8H2,1H3,(H,25,35)(H,27,30,31)/t15-,17+,18+,22-/m0/s1
InChIKeyWBJKMCGWYRYJSR-BREDGVMVSA-N
XLogP1.09
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(2S,3R,4S,5S)-3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]pyrrolidine-2-carboxamide
CID 167153059
(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 167153030
(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153014
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 170546780
(1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 167153239
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
CID 171422278
(2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 164562571
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562506
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
CID 170317170
(2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153435

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide (CID 170317272) is (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1N[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is WBJKMCGWYRYJSR-BREDGVMVSA-N. The full InChI is InChI=1S/C23H23ClN8O3/c1-25-23(35)15-17(33)18(34)22(29-15)32-11-28-16-20(27-8-12-5-3-2-4-6-12)30-19(31-21(16)32)13-7-14(24)10-26-9-13/h2-7,9-11,15,17-18,22,29,33-34H,8H2,1H3,(H,25,35)(H,27,30,31)/t15-,17+,18+,22-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide?
(2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 494.94 g/mol, XLogP of 1.09, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170317272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).