1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H28ClFN8O4 — CID 167179964

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167179964) has the molecular formula C27H28ClFN8O4 and a molecular weight of 583.02 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167179964
• Molecular Formula: C27H28ClFN8O4
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.19
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3COCCN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C27H28ClFN8O4/c1-3-21(38)36-6-8-37(9-7-36)25-17-4-5-30-26(41-24-18-13-31-34-20(18)12-19(29)22(24)28)23(17)32-27(33-25)40-15-16-14-39-11-10-35(16)2/h3-5,12-13,16H,1,6-11,14-15H2,2H3,(H,31,34)
• InChIKey: TWEGEKWFTKBCMV-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 121.83 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	583.02
LogP ≤ 5	3.03
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-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167179964) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3COCCN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is TWEGEKWFTKBCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN8O4/c1-3-21(38)36-6-8-37(9-7-36)25-17-4-5-30-26(41-24-18-13-31-34-20(18)12-19(29)22(24)28)23(17)32-27(33-25)40-15-16-14-39-11-10-35(16)2/h3-5,12-13,16H,1,6-11,14-15H2,2H3,(H,31,34).

What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 583.02 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4-methylmorpholin-3-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167179964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).