4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine

C33H29F2N7O2 — CID 169184730

About 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine

4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine (PubChem CID 169184730) has the molecular formula C33H29F2N7O2 and a molecular weight of 593.64 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine
• PubChem CID: 169184730
• Molecular Formula: C33H29F2N7O2
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.24
• IUPAC Name: 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine
• SMILES: C#Cc1c(F)ccc2nc(N)cc(-c3ncc4c(-c5ccc6n5CCOC6)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C33H29F2N7O2/c1-2-20-23(34)6-7-24-27(20)21(15-26(36)38-24)30-28(35)31-22(16-37-30)29(25-8-5-19-17-43-14-13-42(19)25)39-32(40-31)44-18-33-9-3-11-41(33)12-4-10-33/h1,5-8,15-16H,3-4,9-14,17-18H2,(H2,36,38)
• InChIKey: VJBOLUPRCOCZMQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 104.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine?

The IUPAC name of 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine (CID 169184730) is 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine.

What is the SMILES notation for 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine?

The canonical SMILES for 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine is C#Cc1c(F)ccc2nc(N)cc(-c3ncc4c(-c5ccc6n5CCOC6)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine?

The InChIKey is VJBOLUPRCOCZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N7O2/c1-2-20-23(34)6-7-24-27(20)21(15-26(36)38-24)30-28(35)31-22(16-37-30)29(25-8-5-19-17-43-14-13-42(19)25)39-32(40-31)44-18-33-9-3-11-41(33)12-4-10-33/h1,5-8,15-16H,3-4,9-14,17-18H2,(H2,36,38).

What are the key properties of 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine?

4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine has a molecular weight of 593.64 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoroquinolin-2-amine is sourced from PubChem (CID 169184730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).