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

C22H19ClFN7O2 — CID 139345750

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

1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 139345750) has the molecular formula C22H19ClFN7O2 and a molecular weight of 467.89 g/mol. Its IUPAC name is 1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139345750
• Molecular Formula: C22H19ClFN7O2
• Molecular Weight: 467.89 g/mol
• Exact Mass: 467.13
• IUPAC Name: 1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)C[C@H]1C
• InChI: InChI=1S/C22H19ClFN7O2/c1-3-17(32)31-7-6-30(10-12(31)2)21-13-4-5-25-22(19(13)26-11-27-21)33-20-14-9-28-29-16(14)8-15(24)18(20)23/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H,28,29)/t12-/m1/s1
• InChIKey: NSRGAVOUKOPBGL-GFCCVEGCSA-N
• XLogP: 3.71
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.89
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 139345750) is 1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)C[C@H]1C.

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

The InChIKey is NSRGAVOUKOPBGL-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19ClFN7O2/c1-3-17(32)31-7-6-30(10-12(31)2)21-13-4-5-25-22(19(13)26-11-27-21)33-20-14-9-28-29-16(14)8-15(24)18(20)23/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H,28,29)/t12-/m1/s1.

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

1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 467.89 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).