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

C27H22ClFN8O3 — CID 139345927

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

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345927) has the molecular formula C27H22ClFN8O3 and a molecular weight of 560.98 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139345927
• Molecular Formula: C27H22ClFN8O3
• Molecular Weight: 560.98 g/mol
• Exact Mass: 560.15
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCc3ccccn3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C27H22ClFN8O3/c1-2-21(38)36-9-11-37(12-10-36)25-17-6-8-31-26(40-24-18-14-32-35-20(18)13-19(29)22(24)28)23(17)33-27(34-25)39-15-16-5-3-4-7-30-16/h2-8,13-14H,1,9-12,15H2,(H,32,35)
• InChIKey: PENKQPPEOFUUEZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.98
LogP ≤ 5	4.29
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-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345927) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCc3ccccn3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

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

The InChIKey is PENKQPPEOFUUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8O3/c1-2-21(38)36-9-11-37(12-10-36)25-17-6-8-31-26(40-24-18-14-32-35-20(18)13-19(29)22(24)28)23(17)33-27(34-25)39-15-16-5-3-4-7-30-16/h2-8,13-14H,1,9-12,15H2,(H,32,35).

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

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 560.98 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).