1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one

C35H38ClF2N9O2 — CID 170704611

About 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one

1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one (PubChem CID 170704611) has the molecular formula C35H38ClF2N9O2 and a molecular weight of 690.20 g/mol. Its IUPAC name is 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one
• PubChem CID: 170704611
• Molecular Formula: C35H38ClF2N9O2
• Molecular Weight: 690.20 g/mol
• Exact Mass: 689.28
• IUPAC Name: 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one
• SMILES: CN(C)CC#CC(=O)N1CC(CN(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4nc(N)cc5cccc(Cl)c45)ncc23)C1
• InChI: InChI=1S/C35H38ClF2N9O2/c1-44(2)11-5-9-27(48)46-17-21(18-46)16-45(3)33-24-15-40-32(31-28-22(13-26(39)41-31)7-4-8-25(28)36)29(38)30(24)42-34(43-33)49-20-35-10-6-12-47(35)19-23(37)14-35/h4,7-8,13,15,21,23H,6,10-12,14,16-20H2,1-3H3,(H2,39,41)/t23-,35+/m1/s1
• InChIKey: FJAPUDPGRVNMOR-LUWBXXKHSA-N
• XLogP: 4.03
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.20
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one?

The IUPAC name of 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one (CID 170704611) is 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one.

What is the SMILES notation for 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one?

The canonical SMILES for 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one is CN(C)CC#CC(=O)N1CC(CN(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4nc(N)cc5cccc(Cl)c45)ncc23)C1.

What is the InChIKey of 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one?

The InChIKey is FJAPUDPGRVNMOR-LUWBXXKHSA-N. The full InChI is InChI=1S/C35H38ClF2N9O2/c1-44(2)11-5-9-27(48)46-17-21(18-46)16-45(3)33-24-15-40-32(31-28-22(13-26(39)41-31)7-4-8-25(28)36)29(38)30(24)42-34(43-33)49-20-35-10-6-12-47(35)19-23(37)14-35/h4,7-8,13,15,21,23H,6,10-12,14,16-20H2,1-3H3,(H2,39,41)/t23-,35+/m1/s1.

What are the key properties of 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one?

1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one has a molecular weight of 690.20 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[7-(3-amino-8-chloroisoquinolin-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]-4-(dimethylamino)but-2-yn-1-one is sourced from PubChem (CID 170704611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).