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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine

C27H36N6O2S — CID 138686967

IUPAC4-[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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NCCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H36N6O2S/c1-16(2)24-25(21-14-33-27(29-15-30-33)18(4)17(21)3)32-23-11-10-22(31-26(23)24)19-6-8-20(9-7-19)28-12-13-36(5,34)35/h10-11,14-16,19-20,28,32H,6-9,12-13H2,1-5H3
InChIKeyOPPMOFBFSDQSDR-UHFFFAOYSA-N
MW508.69 g/mol
LogP4.67
Rot. Bonds7

About 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine

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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine (PubChem CID 138686967) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine
PubChem CID138686967
Molecular FormulaC27H36N6O2S
Molecular Weight508.69 g/mol
Exact Mass508.26
IUPAC Name4-[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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NCCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H36N6O2S/c1-16(2)24-25(21-14-33-27(29-15-30-33)18(4)17(21)3)32-23-11-10-22(31-26(23)24)19-6-8-20(9-7-19)28-12-13-36(5,34)35/h10-11,14-16,19-20,28,32H,6-9,12-13H2,1-5H3
InChIKeyOPPMOFBFSDQSDR-UHFFFAOYSA-N
XLogP4.67
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine?
The IUPAC name of 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine (CID 138686967) is 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine.
What is the SMILES notation for 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine?
The canonical SMILES for 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine is Cc1c(-c2[nH]c3ccc(C4CCC(NCCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine?
The InChIKey is OPPMOFBFSDQSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2S/c1-16(2)24-25(21-14-33-27(29-15-30-33)18(4)17(21)3)32-23-11-10-22(31-26(23)24)19-6-8-20(9-7-19)28-12-13-36(5,34)35/h10-11,14-16,19-20,28,32H,6-9,12-13H2,1-5H3.
What are the key properties of 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine?
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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine has a molecular weight of 508.69 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(2-methylsulfonylethyl)cyclohexan-1-amine is sourced from PubChem (CID 138686967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).