2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine

C26H36N8O2S — CID 138686392

IUPAC2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine
SMILESCc1c(-c2[nH]c3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C26H36N8O2S/c1-17(2)23-24(20-15-34-26(27-16-28-34)19(4)18(20)3)29-21-7-8-22(30-25(21)23)32-9-11-33(12-10-32)37(35,36)14-13-31(5)6/h7-8,15-17,29H,9-14H2,1-6H3
InChIKeyGNGOXSNMUWYNIG-UHFFFAOYSA-N
MW524.70 g/mol
LogP3.03
Rot. Bonds7

About 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine

2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine (PubChem CID 138686392) has the molecular formula C26H36N8O2S and a molecular weight of 524.70 g/mol. Its IUPAC name is 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine
PubChem CID138686392
Molecular FormulaC26H36N8O2S
Molecular Weight524.70 g/mol
Exact Mass524.27
IUPAC Name2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine
SMILESCc1c(-c2[nH]c3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C26H36N8O2S/c1-17(2)23-24(20-15-34-26(27-16-28-34)19(4)18(20)3)29-21-7-8-22(30-25(21)23)32-9-11-33(12-10-32)37(35,36)14-13-31(5)6/h7-8,15-17,29H,9-14H2,1-6H3
InChIKeyGNGOXSNMUWYNIG-UHFFFAOYSA-N
XLogP3.03
TPSA102.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.70
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine (CID 138686392) is 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine is Cc1c(-c2[nH]c3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine?
The InChIKey is GNGOXSNMUWYNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2S/c1-17(2)23-24(20-15-34-26(27-16-28-34)19(4)18(20)3)29-21-7-8-22(30-25(21)23)32-9-11-33(12-10-32)37(35,36)14-13-31(5)6/h7-8,15-17,29H,9-14H2,1-6H3.
What are the key properties of 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine?
2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine has a molecular weight of 524.70 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]sulfonyl-N,N-dimethylethanamine is sourced from PubChem (CID 138686392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).