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

C29H34N8O3 — CID 166798913

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

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (PubChem CID 166798913) 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-[[6-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-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-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 166798913
• 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-[[6-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ccc(O[C@@H]3CCN(C)C3)c(C)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C29H34N8O3/c1-6-24(38)21-15-30-27(34-26-11-10-25(18(2)32-26)40-19-12-13-36(3)16-19)14-23(21)33-22-9-7-8-20(28(22)39-5)29-31-17-37(4)35-29/h7-11,14-15,17,19H,6,12-13,16H2,1-5H3,(H2,30,32,33,34)/t19-/m1/s1
• InChIKey: QYRWGYFXABWDBO-LJQANCHMSA-N
• XLogP: 4.75
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.75
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-[[6-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-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-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (CID 166798913) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-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-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-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-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(O[C@@H]3CCN(C)C3)c(C)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-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The InChIKey is QYRWGYFXABWDBO-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-6-24(38)21-15-30-27(34-26-11-10-25(18(2)32-26)40-19-12-13-36(3)16-19)14-23(21)33-22-9-7-8-20(28(22)39-5)29-31-17-37(4)35-29/h7-11,14-15,17,19H,6,12-13,16H2,1-5H3,(H2,30,32,33,34)/t19-/m1/s1.

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

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 542.64 g/mol, XLogP of 4.75, 10 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-[[6-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166798913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).