methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate

C39H43N7O11 — CID 135384975

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C)cc2N(C)C(=O)n2ccc3c(-c4cnn(C(CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C39H43N7O11/c1-21-11-12-30(56-38-35(55-24(4)49)33(54-23(3)48)32(53-22(2)47)34(57-38)37(50)52-6)29(17-21)44(5)39(51)45-16-14-27-31(41-20-42-36(27)45)26-18-43-46(19-26)28(13-15-40)25-9-7-8-10-25/h11-12,14,16-20,25,28,32-35,38H,7-10,13H2,1-6H3/t28?,32-,33-,34-,35+,38+/m0/s1
InChIKeyHMZZEFVTFSXEPW-WKKOGPCGSA-N
MW785.81 g/mol
LogP4.42
Rot. Bonds11

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate (PubChem CID 135384975) has the molecular formula C39H43N7O11 and a molecular weight of 785.81 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate
PubChem CID135384975
Molecular FormulaC39H43N7O11
Molecular Weight785.81 g/mol
Exact Mass785.30
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C)cc2N(C)C(=O)n2ccc3c(-c4cnn(C(CC#N)C5CCCC5)c4)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C39H43N7O11/c1-21-11-12-30(56-38-35(55-24(4)49)33(54-23(3)48)32(53-22(2)47)34(57-38)37(50)52-6)29(17-21)44(5)39(51)45-16-14-27-31(41-20-42-36(27)45)26-18-43-46(19-26)28(13-15-40)25-9-7-8-10-25/h11-12,14,16-20,25,28,32-35,38H,7-10,13H2,1-6H3/t28?,32-,33-,34-,35+,38+/m0/s1
InChIKeyHMZZEFVTFSXEPW-WKKOGPCGSA-N
XLogP4.42
TPSA216.29 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate (CID 135384975) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C)cc2N(C)C(=O)n2ccc3c(-c4cnn(C(CC#N)C5CCCC5)c4)ncnc32)[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-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate?
The InChIKey is HMZZEFVTFSXEPW-WKKOGPCGSA-N. The full InChI is InChI=1S/C39H43N7O11/c1-21-11-12-30(56-38-35(55-24(4)49)33(54-23(3)48)32(53-22(2)47)34(57-38)37(50)52-6)29(17-21)44(5)39(51)45-16-14-27-31(41-20-42-36(27)45)26-18-43-46(19-26)28(13-15-40)25-9-7-8-10-25/h11-12,14,16-20,25,28,32-35,38H,7-10,13H2,1-6H3/t28?,32-,33-,34-,35+,38+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate has a molecular weight of 785.81 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]-4-methylphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135384975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).