6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C43H56N8O3S — CID 123683320

IUPAC6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCN1CCN(c2nc(CCC3(C)Cc4c(C#N)c(SCCc5cccnc5)nc(N5CC(C)OC(C)C5)c4CO3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C43H56N8O3S/c1-7-14-49-15-17-50(18-16-49)39-36-27-52-42(4,5)20-32(36)34(22-44)38(47-39)10-12-43(6)21-33-35(23-45)41(55-19-11-31-9-8-13-46-24-31)48-40(37(33)28-53-43)51-25-29(2)54-30(3)26-51/h8-9,13,24,29-30H,7,10-12,14-21,25-28H2,1-6H3
InChIKeyMFWJMOLCSBWBJI-UHFFFAOYSA-N
MW765.04 g/mol
LogP6.41
Rot. Bonds11

About 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123683320) has the molecular formula C43H56N8O3S and a molecular weight of 765.04 g/mol. Its IUPAC name is 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID123683320
Molecular FormulaC43H56N8O3S
Molecular Weight765.04 g/mol
Exact Mass764.42
IUPAC Name6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCN1CCN(c2nc(CCC3(C)Cc4c(C#N)c(SCCc5cccnc5)nc(N5CC(C)OC(C)C5)c4CO3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C43H56N8O3S/c1-7-14-49-15-17-50(18-16-49)39-36-27-52-42(4,5)20-32(36)34(22-44)38(47-39)10-12-43(6)21-33-35(23-45)41(55-19-11-31-9-8-13-46-24-31)48-40(37(33)28-53-43)51-25-29(2)54-30(3)26-51/h8-9,13,24,29-30H,7,10-12,14-21,25-28H2,1-6H3
InChIKeyMFWJMOLCSBWBJI-UHFFFAOYSA-N
XLogP6.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.04
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123683320) is 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CCCN1CCN(c2nc(CCC3(C)Cc4c(C#N)c(SCCc5cccnc5)nc(N5CC(C)OC(C)C5)c4CO3)c(C#N)c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is MFWJMOLCSBWBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N8O3S/c1-7-14-49-15-17-50(18-16-49)39-36-27-52-42(4,5)20-32(36)34(22-44)38(47-39)10-12-43(6)21-33-35(23-45)41(55-19-11-31-9-8-13-46-24-31)48-40(37(33)28-53-43)51-25-29(2)54-30(3)26-51/h8-9,13,24,29-30H,7,10-12,14-21,25-28H2,1-6H3.
What are the key properties of 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 765.04 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]ethyl]-3,3-dimethyl-8-(4-propylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123683320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).