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

C30H37N9O3 — CID 170208507

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

1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 170208507) has the molecular formula C30H37N9O3 and a molecular weight of 571.69 g/mol. Its IUPAC name is 1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• PubChem CID: 170208507
• Molecular Formula: C30H37N9O3
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.30
• IUPAC Name: 1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2cnc(OCCN3CCC(C)(C)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C30H37N9O3/c1-6-24(40)21-15-31-25(36-26-16-33-27(17-32-26)42-13-12-39-11-10-30(2,3)18-39)14-23(21)35-22-9-7-8-20(28(22)41-5)29-34-19-38(4)37-29/h7-9,14-17,19H,6,10-13,18H2,1-5H3,(H2,31,32,35,36)
• InChIKey: ZZPWEBWMUVBFKX-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 132.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 170208507) is 1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

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

The canonical SMILES for 1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2cnc(OCCN3CCC(C)(C)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

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

The InChIKey is ZZPWEBWMUVBFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O3/c1-6-24(40)21-15-31-25(36-26-16-33-27(17-32-26)42-13-12-39-11-10-30(2,3)18-39)14-23(21)35-22-9-7-8-20(28(22)41-5)29-34-19-38(4)37-29/h7-9,14-17,19H,6,10-13,18H2,1-5H3,(H2,31,32,35,36).

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

1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 571.69 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 170208507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).