1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C27H26ClFN8O3 — CID 156505261

About 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156505261) has the molecular formula C27H26ClFN8O3 and a molecular weight of 565.01 g/mol. Its IUPAC name is 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 156505261
• Molecular Formula: C27H26ClFN8O3
• Molecular Weight: 565.01 g/mol
• Exact Mass: 564.18
• IUPAC Name: 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2ccc3ncnc(Nc4ccc(OCc5cnc(OCF)cn5)c(Cl)c4)c3n2)C1
• InChI: InChI=1S/C27H26ClFN8O3/c1-3-25(38)37-9-8-19(13-37)36(2)23-7-5-21-26(35-23)27(33-16-32-21)34-17-4-6-22(20(28)10-17)39-14-18-11-31-24(12-30-18)40-15-29/h3-7,10-12,16,19H,1,8-9,13-15H2,2H3,(H,32,33,34)
• InChIKey: HMJZIZKOTBSJCY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 118.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.01
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 156505261) is 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2ccc3ncnc(Nc4ccc(OCc5cnc(OCF)cn5)c(Cl)c4)c3n2)C1.

What is the InChIKey of 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is HMJZIZKOTBSJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN8O3/c1-3-25(38)37-9-8-19(13-37)36(2)23-7-5-21-26(35-23)27(33-16-32-21)34-17-4-6-22(20(28)10-17)39-14-18-11-31-24(12-30-18)40-15-29/h3-7,10-12,16,19H,1,8-9,13-15H2,2H3,(H,32,33,34).

What are the key properties of 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 565.01 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[3-chloro-4-[[5-(fluoromethoxy)pyrazin-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156505261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).