1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one

C29H34N8O2 — CID 166799197

About 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (PubChem CID 166799197) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 166799197
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2cccc(CN3CCCCC3)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C29H34N8O2/c1-4-25(38)22-17-30-27(34-26-13-8-10-20(32-26)18-37-14-6-5-7-15-37)16-24(22)33-23-12-9-11-21(28(23)39-3)29-31-19-36(2)35-29/h8-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H2,30,32,33,34)
• InChIKey: GACBAZBZKWWQFW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (CID 166799197) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2cccc(CN3CCCCC3)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The InChIKey is GACBAZBZKWWQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-4-25(38)22-17-30-27(34-26-13-8-10-20(32-26)18-37-14-6-5-7-15-37)16-24(22)33-23-12-9-11-21(28(23)39-3)29-31-19-36(2)35-29/h8-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H2,30,32,33,34).

What are the key properties of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 526.65 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).