(Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one

C38H36ClF3N8O2 — CID 172577255

About (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one

(Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 172577255) has the molecular formula C38H36ClF3N8O2 and a molecular weight of 729.21 g/mol. Its IUPAC name is (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• PubChem CID: 172577255
• Molecular Formula: C38H36ClF3N8O2
• Molecular Weight: 729.21 g/mol
• Exact Mass: 728.26
• IUPAC Name: (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• SMILES: Cc1nccc(/C=C(\F)C(=O)N2CC(CN(C)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C2)n1
• InChI: InChI=1S/C38H36ClF3N8O2/c1-22-43-12-10-26(45-22)14-30(41)36(51)49-18-23(19-49)17-48(2)35-28-16-44-33(27-8-3-6-24-7-4-9-29(39)31(24)27)32(42)34(28)46-37(47-35)52-21-38-11-5-13-50(38)20-25(40)15-38/h3-4,6-10,12,14,16,23,25H,5,11,13,15,17-21H2,1-2H3/b30-14-/t25-,38+/m1/s1
• InChIKey: DLKPWXFYPNYIQN-UKROLNONSA-N
• XLogP: 6.60
• TPSA: 100.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.21
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
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 (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The IUPAC name of (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (CID 172577255) is (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is Cc1nccc(/C=C(\F)C(=O)N2CC(CN(C)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C2)n1.

What is the InChIKey of (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The InChIKey is DLKPWXFYPNYIQN-UKROLNONSA-N. The full InChI is InChI=1S/C38H36ClF3N8O2/c1-22-43-12-10-26(45-22)14-30(41)36(51)49-18-23(19-49)17-48(2)35-28-16-44-33(27-8-3-6-24-7-4-9-29(39)31(24)27)32(42)34(28)46-37(47-35)52-21-38-11-5-13-50(38)20-25(40)15-38/h3-4,6-10,12,14,16,23,25H,5,11,13,15,17-21H2,1-2H3/b30-14-/t25-,38+/m1/s1.

What are the key properties of (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

(Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 729.21 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 172577255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).