1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine

C27H37N7O2S — CID 138686245

IUPAC1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(C)CCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H37N7O2S/c1-17(2)24-25(21-15-34-27(28-16-29-34)19(4)18(21)3)30-22-7-8-23(31-26(22)24)33-11-9-20(10-12-33)32(5)13-14-37(6,35)36/h7-8,15-17,20,30H,9-14H2,1-6H3
InChIKeyWHIVHHJPBSNTNK-UHFFFAOYSA-N
MW523.71 g/mol
LogP3.96
Rot. Bonds7

About 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine

1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine (PubChem CID 138686245) has the molecular formula C27H37N7O2S and a molecular weight of 523.71 g/mol. Its IUPAC name is 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine
PubChem CID138686245
Molecular FormulaC27H37N7O2S
Molecular Weight523.71 g/mol
Exact Mass523.27
IUPAC Name1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(C)CCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H37N7O2S/c1-17(2)24-25(21-15-34-27(28-16-29-34)19(4)18(21)3)30-22-7-8-23(31-26(22)24)33-11-9-20(10-12-33)32(5)13-14-37(6,35)36/h7-8,15-17,20,30H,9-14H2,1-6H3
InChIKeyWHIVHHJPBSNTNK-UHFFFAOYSA-N
XLogP3.96
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.71
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine?
The IUPAC name of 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine (CID 138686245) is 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine.
What is the SMILES notation for 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine?
The canonical SMILES for 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine is Cc1c(-c2[nH]c3ccc(N4CCC(N(C)CCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine?
The InChIKey is WHIVHHJPBSNTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2S/c1-17(2)24-25(21-15-34-27(28-16-29-34)19(4)18(21)3)30-22-7-8-23(31-26(22)24)33-11-9-20(10-12-33)32(5)13-14-37(6,35)36/h7-8,15-17,20,30H,9-14H2,1-6H3.
What are the key properties of 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine?
1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine has a molecular weight of 523.71 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-methyl-N-(2-methylsulfonylethyl)piperidin-4-amine is sourced from PubChem (CID 138686245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).