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-(thiadiazol-4-ylmethyl)piperidin-4-amine

C26H31N9S — CID 138686382

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-(thiadiazol-4-ylmethyl)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-(thiadiazol-4-ylmethyl)piperidin-4-amine (PubChem CID 138686382) has the molecular formula C26H31N9S and a molecular weight of 501.66 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-(thiadiazol-4-ylmethyl)piperidin-4-amine.

Molecular Properties

• Compound Name: 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-(thiadiazol-4-ylmethyl)piperidin-4-amine
• PubChem CID: 138686382
• Molecular Formula: C26H31N9S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.24
• IUPAC Name: 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-(thiadiazol-4-ylmethyl)piperidin-4-amine
• SMILES: Cc1c(-c2[nH]c3ccc(N4CCC(NCc5csnn5)CC4)nc3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C26H31N9S/c1-15(2)23-24(20-12-35-26(28-14-29-35)17(4)16(20)3)30-21-5-6-22(31-25(21)23)34-9-7-18(8-10-34)27-11-19-13-36-33-32-19/h5-6,12-15,18,27,30H,7-11H2,1-4H3
• InChIKey: PADFHWRROJDVIM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(thiadiazol-4-ylmethyl)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-(thiadiazol-4-ylmethyl)piperidin-4-amine (CID 138686382) 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-(thiadiazol-4-ylmethyl)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-(thiadiazol-4-ylmethyl)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-(thiadiazol-4-ylmethyl)piperidin-4-amine is Cc1c(-c2[nH]c3ccc(N4CCC(NCc5csnn5)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-(thiadiazol-4-ylmethyl)piperidin-4-amine?

The InChIKey is PADFHWRROJDVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9S/c1-15(2)23-24(20-12-35-26(28-14-29-35)17(4)16(20)3)30-21-5-6-22(31-25(21)23)34-9-7-18(8-10-34)27-11-19-13-36-33-32-19/h5-6,12-15,18,27,30H,7-11H2,1-4H3.

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-(thiadiazol-4-ylmethyl)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-(thiadiazol-4-ylmethyl)piperidin-4-amine has a molecular weight of 501.66 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(thiadiazol-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 138686382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).