ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate

C35H39IN6O6S — CID 171082776

IUPACethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate
SMILESCC.COC(=O)c1ncc(N2CCC(OCCOc3cccc(Oc4ccc(N)cc4-c4cn(C)c(=O)c5c4ccn5SI)c3)CC2)cn1
InChIInChI=1S/C33H33IN6O6S.C2H6/c1-38-20-28(26-10-13-40(47-34)30(26)32(38)41)27-16-21(35)6-7-29(27)46-25-5-3-4-24(17-25)45-15-14-44-23-8-11-39(12-9-23)22-18-36-31(37-19-22)33(42)43-2;1-2/h3-7,10,13,16-20,23H,8-9,11-12,14-15,35H2,1-2H3;1-2H3
InChIKeyLYIZIWBPCLKPGW-UHFFFAOYSA-N
MW798.70 g/mol
LogP6.89
Rot. Bonds11

About ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate

ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate (PubChem CID 171082776) has the molecular formula C35H39IN6O6S and a molecular weight of 798.70 g/mol. Its IUPAC name is ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate
PubChem CID171082776
Molecular FormulaC35H39IN6O6S
Molecular Weight798.70 g/mol
Exact Mass798.17
IUPAC Nameethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate
SMILESCC.COC(=O)c1ncc(N2CCC(OCCOc3cccc(Oc4ccc(N)cc4-c4cn(C)c(=O)c5c4ccn5SI)c3)CC2)cn1
InChIInChI=1S/C33H33IN6O6S.C2H6/c1-38-20-28(26-10-13-40(47-34)30(26)32(38)41)27-16-21(35)6-7-29(27)46-25-5-3-4-24(17-25)45-15-14-44-23-8-11-39(12-9-23)22-18-36-31(37-19-22)33(42)43-2;1-2/h3-7,10,13,16-20,23H,8-9,11-12,14-15,35H2,1-2H3;1-2H3
InChIKeyLYIZIWBPCLKPGW-UHFFFAOYSA-N
XLogP6.89
TPSA135.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.70
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate?
The IUPAC name of ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate (CID 171082776) is ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate?
The canonical SMILES for ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate is CC.COC(=O)c1ncc(N2CCC(OCCOc3cccc(Oc4ccc(N)cc4-c4cn(C)c(=O)c5c4ccn5SI)c3)CC2)cn1.
What is the InChIKey of ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate?
The InChIKey is LYIZIWBPCLKPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33IN6O6S.C2H6/c1-38-20-28(26-10-13-40(47-34)30(26)32(38)41)27-16-21(35)6-7-29(27)46-25-5-3-4-24(17-25)45-15-14-44-23-8-11-39(12-9-23)22-18-36-31(37-19-22)33(42)43-2;1-2/h3-7,10,13,16-20,23H,8-9,11-12,14-15,35H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate?
ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate has a molecular weight of 798.70 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 171082776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).