methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

C42H51ClN8O14 — CID 129165111

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@@]5(C(=O)CC#N)CNCC[C@H]5C)ncnc43)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H51ClN8O14/c1-23-12-15-45-21-42(23,31(55)11-14-44)50(7)36-28-13-16-51(37(28)47-22-46-36)40(57)48(5)17-18-49(6)41(58)60-20-27-9-10-30(29(43)19-27)64-39-35(63-26(4)54)33(62-25(3)53)32(61-24(2)52)34(65-39)38(56)59-8/h9-10,13,16,19,22-23,32-35,39,45H,11-12,15,17-18,20-21H2,1-8H3/t23-,32+,33+,34+,35-,39-,42+/m1/s1
InChIKeyAYFWFXKAJVLKHW-DRZWQMTKSA-N
MW927.36 g/mol
LogP2.61
Rot. Bonds15

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 129165111) has the molecular formula C42H51ClN8O14 and a molecular weight of 927.36 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID129165111
Molecular FormulaC42H51ClN8O14
Molecular Weight927.36 g/mol
Exact Mass926.32
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@@]5(C(=O)CC#N)CNCC[C@H]5C)ncnc43)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H51ClN8O14/c1-23-12-15-45-21-42(23,31(55)11-14-44)50(7)36-28-13-16-51(37(28)47-22-46-36)40(57)48(5)17-18-49(6)41(58)60-20-27-9-10-30(29(43)19-27)64-39-35(63-26(4)54)33(62-25(3)53)32(61-24(2)52)34(65-39)38(56)59-8/h9-10,13,16,19,22-23,32-35,39,45H,11-12,15,17-18,20-21H2,1-8H3/t23-,32+,33+,34+,35-,39-,42+/m1/s1
InChIKeyAYFWFXKAJVLKHW-DRZWQMTKSA-N
XLogP2.61
TPSA260.35 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 129165111) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@@]5(C(=O)CC#N)CNCC[C@H]5C)ncnc43)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is AYFWFXKAJVLKHW-DRZWQMTKSA-N. The full InChI is InChI=1S/C42H51ClN8O14/c1-23-12-15-45-21-42(23,31(55)11-14-44)50(7)36-28-13-16-51(37(28)47-22-46-36)40(57)48(5)17-18-49(6)41(58)60-20-27-9-10-30(29(43)19-27)64-39-35(63-26(4)54)33(62-25(3)53)32(61-24(2)52)34(65-39)38(56)59-8/h9-10,13,16,19,22-23,32-35,39,45H,11-12,15,17-18,20-21H2,1-8H3/t23-,32+,33+,34+,35-,39-,42+/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 927.36 g/mol, XLogP of 2.61, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-chloro-4-[[2-[[4-[[(3R,4R)-3-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 129165111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).