1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one

C29H26FN9O2 — CID 167269348

About 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one

1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one (PubChem CID 167269348) has the molecular formula C29H26FN9O2 and a molecular weight of 551.59 g/mol. Its IUPAC name is 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one
• PubChem CID: 167269348
• Molecular Formula: C29H26FN9O2
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.22
• IUPAC Name: 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC2CN(c3ccc4ncnc(Nc5cc(C)c(Oc6ccn7ncnc7c6)cc5F)c4n3)CC21
• InChI: InChI=1S/C29H26FN9O2/c1-3-27(40)38-8-6-18-13-37(14-23(18)38)25-5-4-21-28(36-25)29(33-15-31-21)35-22-10-17(2)24(12-20(22)30)41-19-7-9-39-26(11-19)32-16-34-39/h3-5,7,9-12,15-16,18,23H,1,6,8,13-14H2,2H3,(H,31,33,35)
• InChIKey: NRAOLIGDQKYZHZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one (CID 167269348) is 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC2CN(c3ccc4ncnc(Nc5cc(C)c(Oc6ccn7ncnc7c6)cc5F)c4n3)CC21.

What is the InChIKey of 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one?

The InChIKey is NRAOLIGDQKYZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O2/c1-3-27(40)38-8-6-18-13-37(14-23(18)38)25-5-4-21-28(36-25)29(33-15-31-21)35-22-10-17(2)24(12-20(22)30)41-19-7-9-39-26(11-19)32-16-34-39/h3-5,7,9-12,15-16,18,23H,1,6,8,13-14H2,2H3,(H,31,33,35).

What are the key properties of 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one?

1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one has a molecular weight of 551.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167269348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).