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

C28H25ClN8O2 — CID 167346208

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

1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one (PubChem CID 167346208) has the molecular formula C28H25ClN8O2 and a molecular weight of 541.02 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one
• PubChem CID: 167346208
• Molecular Formula: C28H25ClN8O2
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)CC1
• InChI: InChI=1S/C28H25ClN8O2/c1-2-26(38)36-11-3-4-18(9-12-36)22-6-7-23-27(35-22)28(32-16-30-23)34-19-5-8-24(21(29)14-19)39-20-10-13-37-25(15-20)31-17-33-37/h2,5-8,10,13-18H,1,3-4,9,11-12H2,(H,30,32,34)
• InChIKey: FXGVVLPXKBEEAC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 110.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one (CID 167346208) is 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)CC1.

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

The InChIKey is FXGVVLPXKBEEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN8O2/c1-2-26(38)36-11-3-4-18(9-12-36)22-6-7-23-27(35-22)28(32-16-30-23)34-19-5-8-24(21(29)14-19)39-20-10-13-37-25(15-20)31-17-33-37/h2,5-8,10,13-18H,1,3-4,9,11-12H2,(H,30,32,34).

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

1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one has a molecular weight of 541.02 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167346208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).