[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate

C35H38ClFN6O13 — CID 58770359

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCNC(=O)COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H38ClFN6O13/c1-17(44)51-15-27-29(53-18(2)45)30(54-19(3)46)31(55-20(4)47)35(56-27)52-16-28(48)39-10-11-40-34(49)23-13-38-9-8-25(23)42-33-26(50-5)14-41-32(43-33)22-12-21(36)6-7-24(22)37/h6-9,12-14,27,29-31,35H,10-11,15-16H2,1-5H3,(H,39,48)(H,40,49)(H,38,41,42,43)/t27-,29-,30+,31-,35?/m1/s1
InChIKeyWWJNYMZDTWFLQL-LAEJJHCTSA-N
MW805.17 g/mol
LogP2.03
Rot. Bonds16

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate (PubChem CID 58770359) has the molecular formula C35H38ClFN6O13 and a molecular weight of 805.17 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate
PubChem CID58770359
Molecular FormulaC35H38ClFN6O13
Molecular Weight805.17 g/mol
Exact Mass804.22
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCNC(=O)COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H38ClFN6O13/c1-17(44)51-15-27-29(53-18(2)45)30(54-19(3)46)31(55-20(4)47)35(56-27)52-16-28(48)39-10-11-40-34(49)23-13-38-9-8-25(23)42-33-26(50-5)14-41-32(43-33)22-12-21(36)6-7-24(22)37/h6-9,12-14,27,29-31,35H,10-11,15-16H2,1-5H3,(H,39,48)(H,40,49)(H,38,41,42,43)/t27-,29-,30+,31-,35?/m1/s1
InChIKeyWWJNYMZDTWFLQL-LAEJJHCTSA-N
XLogP2.03
TPSA241.79 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.17
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-3-oxopropyl)-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 11950433
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethylamino]ethyl]pyridine-3-carboxamide
CID 58770418
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide
CID 58770363
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 11952402
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[2-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770369
N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 58770374
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
CID 58770371
N-[5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 58770380
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770445
4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 142874263
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[1-[2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 58770468
(2R)-4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58770437

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate (CID 58770359) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate is COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCNC(=O)COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate?
The InChIKey is WWJNYMZDTWFLQL-LAEJJHCTSA-N. The full InChI is InChI=1S/C35H38ClFN6O13/c1-17(44)51-15-27-29(53-18(2)45)30(54-19(3)46)31(55-20(4)47)35(56-27)52-16-28(48)39-10-11-40-34(49)23-13-38-9-8-25(23)42-33-26(50-5)14-41-32(43-33)22-12-21(36)6-7-24(22)37/h6-9,12-14,27,29-31,35H,10-11,15-16H2,1-5H3,(H,39,48)(H,40,49)(H,38,41,42,43)/t27-,29-,30+,31-,35?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate has a molecular weight of 805.17 g/mol, XLogP of 2.03, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 58770359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).