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

C28H27Cl2FN8O3 — CID 159050082

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

1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159050082) has the molecular formula C28H27Cl2FN8O3 and a molecular weight of 613.48 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159050082
• Molecular Formula: C28H27Cl2FN8O3
• Molecular Weight: 613.48 g/mol
• Exact Mass: 612.16
• IUPAC Name: 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCC(=C)N3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
• InChI: InChI=1S/C28H27Cl2FN8O3/c1-4-22(40)38-7-9-39(10-8-38)26-17-11-21(29)33-27(42-25-18-13-32-36-20(18)12-19(31)23(25)30)24(17)34-28(35-26)41-14-16-6-5-15(2)37(16)3/h4,11-13,16H,1-2,5-10,14H2,3H3,(H,32,36)
• InChIKey: HOTQRZWKHJHIBG-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 112.60 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	613.48
LogP ≤ 5	4.96
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 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 159050082) is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-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-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

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

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

The InChIKey is HOTQRZWKHJHIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN8O3/c1-4-22(40)38-7-9-39(10-8-38)26-17-11-21(29)33-27(42-25-18-13-32-36-20(18)12-19(31)23(25)30)24(17)34-28(35-26)41-14-16-6-5-15(2)37(16)3/h4,11-13,16H,1-2,5-10,14H2,3H3,(H,32,36).

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

1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 613.48 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(1-methyl-5-methylidenepyrrolidin-2-yl)methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159050082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).