(1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C25H25ClN8O3 — CID 170317328

IUPAC(1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1C(n1cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(Cl)c4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C25H25ClN8O3/c1-12-3-4-29-15(5-12)10-30-22-17-23(33-21(32-22)13-6-14(26)9-28-8-13)34(11-31-17)18-16-7-25(16,24(37)27-2)20(36)19(18)35/h3-6,8-9,11,16,18-20,35-36H,7,10H2,1-2H3,(H,27,37)(H,30,32,33)/t16-,18?,19+,20+,25+/m1/s1
InChIKeyRZORRMYEDGVVAV-FUWJIJKLSA-N
MW520.98 g/mol
LogP1.89
Rot. Bonds6

About (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 170317328) has the molecular formula C25H25ClN8O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID170317328
Molecular FormulaC25H25ClN8O3
Molecular Weight520.98 g/mol
Exact Mass520.17
IUPAC Name(1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1C(n1cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(Cl)c4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C25H25ClN8O3/c1-12-3-4-29-15(5-12)10-30-22-17-23(33-21(32-22)13-6-14(26)9-28-8-13)34(11-31-17)18-16-7-25(16,24(37)27-2)20(36)19(18)35/h3-6,8-9,11,16,18-20,35-36H,7,10H2,1-2H3,(H,27,37)(H,30,32,33)/t16-,18?,19+,20+,25+/m1/s1
InChIKeyRZORRMYEDGVVAV-FUWJIJKLSA-N
XLogP1.89
TPSA150.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 170317328) is (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@@]12C[C@@H]1C(n1cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(Cl)c4)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is RZORRMYEDGVVAV-FUWJIJKLSA-N. The full InChI is InChI=1S/C25H25ClN8O3/c1-12-3-4-29-15(5-12)10-30-22-17-23(33-21(32-22)13-6-14(26)9-28-8-13)34(11-31-17)18-16-7-25(16,24(37)27-2)20(36)19(18)35/h3-6,8-9,11,16,18-20,35-36H,7,10H2,1-2H3,(H,27,37)(H,30,32,33)/t16-,18?,19+,20+,25+/m1/s1.
What are the key properties of (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 520.98 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 170317328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).