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

C28H24ClFN8O4 — CID 166543850

IUPAC1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2nc3c(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C28H24ClFN8O4/c1-3-23(39)37-9-6-16(7-10-37)42-28-21(40-2)13-19-26(36-28)27(33-14-31-19)35-18-4-5-20(24(29)25(18)30)41-17-8-11-38-22(12-17)32-15-34-38/h3-5,8,11-16H,1,6-7,9-10H2,2H3,(H,31,33,35)
InChIKeyWNLUUHCMVWHGGJ-UHFFFAOYSA-N
MW591.00 g/mol
LogP4.96
Rot. Bonds8

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

1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166543850) has the molecular formula C28H24ClFN8O4 and a molecular weight of 591.00 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID166543850
Molecular FormulaC28H24ClFN8O4
Molecular Weight591.00 g/mol
Exact Mass590.16
IUPAC Name1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2nc3c(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C28H24ClFN8O4/c1-3-23(39)37-9-6-16(7-10-37)42-28-21(40-2)13-19-26(36-28)27(33-14-31-19)35-18-4-5-20(24(29)25(18)30)41-17-8-11-38-22(12-17)32-15-34-38/h3-5,8,11-16H,1,6-7,9-10H2,2H3,(H,31,33,35)
InChIKeyWNLUUHCMVWHGGJ-UHFFFAOYSA-N
XLogP4.96
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166543850) is 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2nc3c(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is WNLUUHCMVWHGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN8O4/c1-3-23(39)37-9-6-16(7-10-37)42-28-21(40-2)13-19-26(36-28)27(33-14-31-19)35-18-4-5-20(24(29)25(18)30)41-17-8-11-38-22(12-17)32-15-34-38/h3-5,8,11-16H,1,6-7,9-10H2,2H3,(H,31,33,35).
What are the key properties of 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 591.00 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166543850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).