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

C26H29N9O2 — CID 166798873

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

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one (PubChem CID 166798873) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)cyclopropyl]pyrazin-2-yl]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-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 166798873
• Molecular Formula: C26H29N9O2
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.24
• IUPAC Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2cnc(C3(NC)CC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C26H29N9O2/c1-5-20(36)17-12-29-22(33-23-14-28-21(13-30-23)26(27-2)9-10-26)11-19(17)32-18-8-6-7-16(24(18)37-4)25-31-15-35(3)34-25/h6-8,11-15,27H,5,9-10H2,1-4H3,(H2,29,30,32,33)
• InChIKey: BYOPWLZTVCMLSU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 131.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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-[1-(methylamino)cyclopropyl]pyrazin-2-yl]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-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one (CID 166798873) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)cyclopropyl]pyrazin-2-yl]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-[1-(methylamino)cyclopropyl]pyrazin-2-yl]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-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2cnc(C3(NC)CC3)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-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one?

The InChIKey is BYOPWLZTVCMLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-5-20(36)17-12-29-22(33-23-14-28-21(13-30-23)26(27-2)9-10-26)11-19(17)32-18-8-6-7-16(24(18)37-4)25-31-15-35(3)34-25/h6-8,11-15,27H,5,9-10H2,1-4H3,(H2,29,30,32,33).

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

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 499.58 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 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-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166798873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).