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

C29H34N8O2 — CID 170205946

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

1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (PubChem CID 170205946) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 170205946
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ccc(CN3CCCC3)cn2)cc1N(C)c1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C29H34N8O2/c1-5-25(38)22-17-31-27(33-26-12-11-20(16-30-26)18-37-13-6-7-14-37)15-24(22)36(3)23-10-8-9-21(28(23)39-4)29-32-19-35(2)34-29/h8-12,15-17,19H,5-7,13-14,18H2,1-4H3,(H,30,31,33)
• InChIKey: WXJUMDZPDAFLKS-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (CID 170205946) is 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(CN3CCCC3)cn2)cc1N(C)c1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

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

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

1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 526.65 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 170205946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).