4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide

C18H19ClN6O4 — CID 126726901

IUPAC4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide
SMILESCNC(=O)C1OC(O)(n2cnc3c(NCc4cccc(C)c4)nc(Cl)nc32)C1O
InChIInChI=1S/C18H19ClN6O4/c1-9-4-3-5-10(6-9)7-21-14-11-15(24-17(19)23-14)25(8-22-11)18(28)13(26)12(29-18)16(27)20-2/h3-6,8,12-13,26,28H,7H2,1-2H3,(H,20,27)(H,21,23,24)
InChIKeyDNCUGCCURRWUKT-UHFFFAOYSA-N
MW418.84 g/mol
LogP0.51
Rot. Bonds5

About 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide

4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide (PubChem CID 126726901) has the molecular formula C18H19ClN6O4 and a molecular weight of 418.84 g/mol. Its IUPAC name is 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide
PubChem CID126726901
Molecular FormulaC18H19ClN6O4
Molecular Weight418.84 g/mol
Exact Mass418.12
IUPAC Name4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide
SMILESCNC(=O)C1OC(O)(n2cnc3c(NCc4cccc(C)c4)nc(Cl)nc32)C1O
InChIInChI=1S/C18H19ClN6O4/c1-9-4-3-5-10(6-9)7-21-14-11-15(24-17(19)23-14)25(8-22-11)18(28)13(26)12(29-18)16(27)20-2/h3-6,8,12-13,26,28H,7H2,1-2H3,(H,20,27)(H,21,23,24)
InChIKeyDNCUGCCURRWUKT-UHFFFAOYSA-N
XLogP0.51
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 146365012
(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10094672
(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153068
(2S,3S,4R,5R)-3-(carbamoylamino)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11758072
(2R,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylselenolane-2-carboxamide
CID 142736873
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylthiolane-2-carboxamide
CID 53245158
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 167153092
4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
CID 58840827
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562564
(3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
CID 86601631
(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide?
The IUPAC name of 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide (CID 126726901) is 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide.
What is the SMILES notation for 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide?
The canonical SMILES for 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide is CNC(=O)C1OC(O)(n2cnc3c(NCc4cccc(C)c4)nc(Cl)nc32)C1O.
What is the InChIKey of 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide?
The InChIKey is DNCUGCCURRWUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O4/c1-9-4-3-5-10(6-9)7-21-14-11-15(24-17(19)23-14)25(8-22-11)18(28)13(26)12(29-18)16(27)20-2/h3-6,8,12-13,26,28H,7H2,1-2H3,(H,20,27)(H,21,23,24).
What are the key properties of 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide?
4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide has a molecular weight of 418.84 g/mol, XLogP of 0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide is sourced from PubChem (CID 126726901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).