1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one

C29H34N8O3 — CID 166492567

About 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (PubChem CID 166492567) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-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-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 166492567
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ccc(OCCN3CCCC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C29H34N8O3/c1-4-25(38)22-18-31-27(34-26-11-10-20(17-30-26)40-15-14-37-12-5-6-13-37)16-24(22)33-23-9-7-8-21(28(23)39-3)29-32-19-36(2)35-29/h7-11,16-19H,4-6,12-15H2,1-3H3,(H2,30,31,33,34)
• InChIKey: WMSDNDARYUNJEQ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-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-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (CID 166492567) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-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-[[5-(2-pyrrolidin-1-ylethoxy)-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-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(OCCN3CCCC3)cn2)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-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The InChIKey is WMSDNDARYUNJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-4-25(38)22-18-31-27(34-26-11-10-20(17-30-26)40-15-14-37-12-5-6-13-37)16-24(22)33-23-9-7-8-21(28(23)39-3)29-32-19-36(2)35-29/h7-11,16-19H,4-6,12-15H2,1-3H3,(H2,30,31,33,34).

What are the key properties of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 542.64 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166492567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).