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

C38H40ClN7O11 — CID 135385263

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(Cl)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/C38H40ClN7O11/c1-20(47)53-31-32(54-21(2)48)34(55-22(3)49)37(57-33(31)36(50)52-5)56-29-11-10-25(39)16-28(29)44(4)38(51)45-15-13-26-30(41-19-42-35(26)45)24-17-43-46(18-24)27(12-14-40)23-8-6-7-9-23/h10-11,13,15-19,23,27,31-34,37H,6-9,12H2,1-5H3/t27?,31-,32-,33-,34+,37+/m0/s1
InChIKeyDVNOJCYVRMMAMI-PQLJTGKYSA-N
MW806.23 g/mol
LogP4.77
Rot. Bonds11

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate (PubChem CID 135385263) has the molecular formula C38H40ClN7O11 and a molecular weight of 806.23 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate
PubChem CID135385263
Molecular FormulaC38H40ClN7O11
Molecular Weight806.23 g/mol
Exact Mass805.25
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(Cl)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/C38H40ClN7O11/c1-20(47)53-31-32(54-21(2)48)34(55-22(3)49)37(57-33(31)36(50)52-5)56-29-11-10-25(39)16-28(29)44(4)38(51)45-15-13-26-30(41-19-42-35(26)45)24-17-43-46(18-24)27(12-14-40)23-8-6-7-9-23/h10-11,13,15-19,23,27,31-34,37H,6-9,12H2,1-5H3/t27?,31-,32-,33-,34+,37+/m0/s1
InChIKeyDVNOJCYVRMMAMI-PQLJTGKYSA-N
XLogP4.77
TPSA216.29 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.23
LogP ≤ 54.77
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-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]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-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate (CID 135385263) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(Cl)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-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate?
The InChIKey is DVNOJCYVRMMAMI-PQLJTGKYSA-N. The full InChI is InChI=1S/C38H40ClN7O11/c1-20(47)53-31-32(54-21(2)48)34(55-22(3)49)37(57-33(31)36(50)52-5)56-29-11-10-25(39)16-28(29)44(4)38(51)45-15-13-26-30(41-19-42-35(26)45)24-17-43-46(18-24)27(12-14-40)23-8-6-7-9-23/h10-11,13,15-19,23,27,31-34,37H,6-9,12H2,1-5H3/t27?,31-,32-,33-,34+,37+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate has a molecular weight of 806.23 g/mol, XLogP of 4.77, 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-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135385263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).