8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

C25H33N7O3S — CID 138686289

IUPAC8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2[nH]c3ccc(N4CCN(CCCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C25H33N7O3S/c1-17(2)22-23(18-14-20(35-3)25-26-16-27-32(25)15-18)28-19-6-7-21(29-24(19)22)31-11-9-30(10-12-31)8-5-13-36(4,33)34/h6-7,14-17,28H,5,8-13H2,1-4H3
InChIKeyMUTJAJGGRINCEJ-UHFFFAOYSA-N
MW511.65 g/mol
LogP2.96
Rot. Bonds8

About 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138686289) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138686289
Molecular FormulaC25H33N7O3S
Molecular Weight511.65 g/mol
Exact Mass511.24
IUPAC Name8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2[nH]c3ccc(N4CCN(CCCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C25H33N7O3S/c1-17(2)22-23(18-14-20(35-3)25-26-16-27-32(25)15-18)28-19-6-7-21(29-24(19)22)31-11-9-30(10-12-31)8-5-13-36(4,33)34/h6-7,14-17,28H,5,8-13H2,1-4H3
InChIKeyMUTJAJGGRINCEJ-UHFFFAOYSA-N
XLogP2.96
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 138686289) is 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is COc1cc(-c2[nH]c3ccc(N4CCN(CCCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc12.
What is the InChIKey of 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is MUTJAJGGRINCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3S/c1-17(2)22-23(18-14-20(35-3)25-26-16-27-32(25)15-18)28-19-6-7-21(29-24(19)22)31-11-9-30(10-12-31)8-5-13-36(4,33)34/h6-7,14-17,28H,5,8-13H2,1-4H3.
What are the key properties of 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 511.65 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 138686289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).