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

C27H25Cl2FN8O4 — CID 139345749

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

5-[[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one (PubChem CID 139345749) has the molecular formula C27H25Cl2FN8O4 and a molecular weight of 615.45 g/mol. Its IUPAC name is 5-[[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one
• PubChem CID: 139345749
• Molecular Formula: C27H25Cl2FN8O4
• Molecular Weight: 615.45 g/mol
• Exact Mass: 614.14
• IUPAC Name: 5-[[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCC(=O)N3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
• InChI: InChI=1S/C27H25Cl2FN8O4/c1-3-20(39)37-6-8-38(9-7-37)25-15-10-19(28)32-26(42-24-16-12-31-35-18(16)11-17(30)22(24)29)23(15)33-27(34-25)41-13-14-4-5-21(40)36(14)2/h3,10-12,14H,1,4-9,13H2,2H3,(H,31,35)
• InChIKey: YLSCFLAMODDEHQ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.45
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one (CID 139345749) is 5-[[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one.

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

The canonical SMILES for 5-[[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one is C=CC(=O)N1CCN(c2nc(OCC3CCC(=O)N3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1.

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

The InChIKey is YLSCFLAMODDEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN8O4/c1-3-20(39)37-6-8-38(9-7-37)25-15-10-19(28)32-26(42-24-16-12-31-35-18(16)11-17(30)22(24)29)23(15)33-27(34-25)41-13-14-4-5-21(40)36(14)2/h3,10-12,14H,1,4-9,13H2,2H3,(H,31,35).

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

5-[[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one has a molecular weight of 615.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 139345749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).