(2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C23H26F3N9O5 — CID 11376474

IUPAC(2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCN(CC)c1nc2nc(CNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)cc(C(F)(F)F)c2o1
InChIInChI=1S/C23H26F3N9O5/c1-4-34(5-2)22-33-18-15(40-22)11(23(24,25)26)6-10(32-18)7-28-17-12-19(30-8-29-17)35(9-31-12)21-14(37)13(36)16(39-21)20(38)27-3/h6,8-9,13-14,16,21,36-37H,4-5,7H2,1-3H3,(H,27,38)(H,28,29,30)/t13-,14+,16-,21+/m0/s1
InChIKeyDTNZXSREEJCNJE-GUUAHRICSA-N
MW565.51 g/mol
LogP1.20
Rot. Bonds8

About (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 11376474) has the molecular formula C23H26F3N9O5 and a molecular weight of 565.51 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID11376474
Molecular FormulaC23H26F3N9O5
Molecular Weight565.51 g/mol
Exact Mass565.20
IUPAC Name(2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCN(CC)c1nc2nc(CNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)cc(C(F)(F)F)c2o1
InChIInChI=1S/C23H26F3N9O5/c1-4-34(5-2)22-33-18-15(40-22)11(23(24,25)26)6-10(32-18)7-28-17-12-19(30-8-29-17)35(9-31-12)21-14(37)13(36)16(39-21)20(38)27-3/h6,8-9,13-14,16,21,36-37H,4-5,7H2,1-3H3,(H,27,38)(H,28,29,30)/t13-,14+,16-,21+/m0/s1
InChIKeyDTNZXSREEJCNJE-GUUAHRICSA-N
XLogP1.20
TPSA176.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 132918420
(2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 11477205
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
(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)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
CID 164562337
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11795673
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 11376474) is (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CCN(CC)c1nc2nc(CNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)cc(C(F)(F)F)c2o1.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is DTNZXSREEJCNJE-GUUAHRICSA-N. The full InChI is InChI=1S/C23H26F3N9O5/c1-4-34(5-2)22-33-18-15(40-22)11(23(24,25)26)6-10(32-18)7-28-17-12-19(30-8-29-17)35(9-31-12)21-14(37)13(36)16(39-21)20(38)27-3/h6,8-9,13-14,16,21,36-37H,4-5,7H2,1-3H3,(H,27,38)(H,28,29,30)/t13-,14+,16-,21+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 565.51 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 11376474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).