4-[[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

C27H26ClFN8O4 — CID 139345770

About 4-[[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

4-[[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 139345770) has the molecular formula C27H26ClFN8O4 and a molecular weight of 581.01 g/mol. Its IUPAC name is 4-[[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: 4-[[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: 139345770
• Molecular Formula: C27H26ClFN8O4
• Molecular Weight: 581.01 g/mol
• Exact Mass: 580.17
• IUPAC Name: 4-[[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(OCC3CC(=O)N(C)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C27H26ClFN8O4/c1-3-20(38)36-6-8-37(9-7-36)25-16-4-5-30-26(41-24-17-12-31-34-19(17)11-18(29)22(24)28)23(16)32-27(33-25)40-14-15-10-21(39)35(2)13-15/h3-5,11-12,15H,1,6-10,13-14H2,2H3,(H,31,34)
• InChIKey: VXAWPSWXDSGDDR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.01
LogP ≤ 5	3.18
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 4-[[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 4-[[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 139345770) is 4-[[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 4-[[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 4-[[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(OCC3CC(=O)N(C)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 4-[[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 VXAWPSWXDSGDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN8O4/c1-3-20(38)36-6-8-37(9-7-36)25-16-4-5-30-26(41-24-17-12-31-34-19(17)11-18(29)22(24)28)23(16)32-27(33-25)40-14-15-10-21(39)35(2)13-15/h3-5,11-12,15H,1,6-10,13-14H2,2H3,(H,31,34).

What are the key properties of 4-[[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?

4-[[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 581.01 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[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 139345770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).