1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one

C38H40F2N6O3 — CID 166550718

About 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166550718) has the molecular formula C38H40F2N6O3 and a molecular weight of 666.77 g/mol. Its IUPAC name is 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166550718
• Molecular Formula: C38H40F2N6O3
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.31
• IUPAC Name: 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-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)C)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C38H40F2N6O3/c1-6-25-28(39)11-10-23-18-24(47)19-26(31(23)25)33-32(40)34-27(20-41-33)35(44(5)21-29-37(3,4)14-17-46(29)30(48)7-2)43-36(42-34)49-22-38-12-8-15-45(38)16-9-13-38/h1,7,10-11,18-20,29,47H,2,8-9,12-17,21-22H2,3-5H3/t29-/m1/s1
• InChIKey: GGOAUXHYWKVUCN-GDLZYMKVSA-N
• XLogP: 6.07
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one (CID 166550718) is 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-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)C)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is GGOAUXHYWKVUCN-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H40F2N6O3/c1-6-25-28(39)11-10-23-18-24(47)19-26(31(23)25)33-32(40)34-27(20-41-33)35(44(5)21-29-37(3,4)14-17-46(29)30(48)7-2)43-36(42-34)49-22-38-12-8-15-45(38)16-9-13-38/h1,7,10-11,18-20,29,47H,2,8-9,12-17,21-22H2,3-5H3/t29-/m1/s1.

What are the key properties of 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 666.77 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166550718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).