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

C28H28ClFN8O4 — CID 139345913

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

1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345913) has the molecular formula C28H28ClFN8O4 and a molecular weight of 595.04 g/mol. Its IUPAC name is 1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139345913
• Molecular Formula: C28H28ClFN8O4
• Molecular Weight: 595.04 g/mol
• Exact Mass: 594.19
• IUPAC Name: 1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCN(C(C)=O)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C28H28ClFN8O4/c1-3-22(40)36-8-10-37(11-9-36)26-18-4-6-31-27(42-25-19-13-32-35-21(19)12-20(30)23(25)29)24(18)33-28(34-26)41-15-17-5-7-38(14-17)16(2)39/h3-4,6,12-13,17H,1,5,7-11,14-15H2,2H3,(H,32,35)
• InChIKey: YSQXZOCXHALBSS-UHFFFAOYSA-N
• XLogP: 3.57
• 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	595.04
LogP ≤ 5	3.57
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 1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345913) is 1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCN(C(C)=O)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

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

The InChIKey is YSQXZOCXHALBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O4/c1-3-22(40)36-8-10-37(11-9-36)26-18-4-6-31-27(42-25-19-13-32-35-21(19)12-20(30)23(25)29)24(18)33-28(34-26)41-15-17-5-7-38(14-17)16(2)39/h3-4,6,12-13,17H,1,5,7-11,14-15H2,2H3,(H,32,35).

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

1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 595.04 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1-acetylpyrrolidin-3-yl)methoxy]-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).