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

C29H28FN9O2 — CID 166544235

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

1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166544235) has the molecular formula C29H28FN9O2 and a molecular weight of 553.60 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166544235
• Molecular Formula: C29H28FN9O2
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.23
• IUPAC Name: 1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)CC1
• InChI: InChI=1S/C29H28FN9O2/c1-4-26(40)38-12-9-19(10-13-38)37(3)24-8-6-22-28(36-24)29(33-16-31-22)35-21-5-7-23(18(2)27(21)30)41-20-11-14-39-25(15-20)32-17-34-39/h4-8,11,14-17,19H,1,9-10,12-13H2,2-3H3,(H,31,33,35)
• InChIKey: GQRFVSRGGHMOKP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	4.66
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-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one (CID 166544235) is 1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)CC1.

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

The InChIKey is GQRFVSRGGHMOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9O2/c1-4-26(40)38-12-9-19(10-13-38)37(3)24-8-6-22-28(36-24)29(33-16-31-22)35-21-5-7-23(18(2)27(21)30)41-20-11-14-39-25(15-20)32-17-34-39/h4-8,11,14-17,19H,1,9-10,12-13H2,2-3H3,(H,31,33,35).

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

1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 553.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166544235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).