1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one

C34H35F2N7O3 — CID 166551271

About 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166551271) has the molecular formula C34H35F2N7O3 and a molecular weight of 627.70 g/mol. Its IUPAC name is 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166551271
• Molecular Formula: C34H35F2N7O3
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.28
• IUPAC Name: 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)C[C@H]5N(C(=O)C=C)CCC5(C)O)nc(N5CC(N(C)C)C5)nc4c3F)c12
• InChI: InChI=1S/C34H35F2N7O3/c1-7-22-25(35)10-9-19-13-21(44)14-23(28(19)22)30-29(36)31-24(15-37-30)32(39-33(38-31)42-16-20(17-42)40(4)5)41(6)18-26-34(3,46)11-12-43(26)27(45)8-2/h1,8-10,13-15,20,26,44,46H,2,11-12,16-18H2,3-6H3/t26-,34?/m1/s1
• InChIKey: XPAFIDCSKYKCRS-URAFEBPUSA-N
• XLogP: 3.53
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 166551271) is 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)C[C@H]5N(C(=O)C=C)CCC5(C)O)nc(N5CC(N(C)C)C5)nc4c3F)c12.

What is the InChIKey of 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is XPAFIDCSKYKCRS-URAFEBPUSA-N. The full InChI is InChI=1S/C34H35F2N7O3/c1-7-22-25(35)10-9-19-13-21(44)14-23(28(19)22)30-29(36)31-24(15-37-30)32(39-33(38-31)42-16-20(17-42)40(4)5)41(6)18-26-34(3,46)11-12-43(26)27(45)8-2/h1,8-10,13-15,20,26,44,46H,2,11-12,16-18H2,3-6H3/t26-,34?/m1/s1.

What are the key properties of 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one?

1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 627.70 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166551271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).