1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C37H36F2N6O2 — CID 172577686

About 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172577686) has the molecular formula C37H36F2N6O2 and a molecular weight of 634.73 g/mol. Its IUPAC name is 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 172577686
• Molecular Formula: C37H36F2N6O2
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.29
• IUPAC Name: 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)[C@@H]5CCN(C(=O)C=C)[C@@H]5C)nc(OC[C@@]56CCCN5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C37H36F2N6O2/c1-6-25-28(38)13-12-24-10-8-11-26(31(24)25)33-32(39)34-27(19-40-33)35(43(5)29-14-17-45(23(29)4)30(46)7-2)42-36(41-34)47-21-37-15-9-16-44(37)20-22(3)18-37/h1,7-8,10-13,19,23,29H,2-3,9,14-18,20-21H2,4-5H3/t23-,29-,37+/m1/s1
• InChIKey: RWZWJBJDFNRNQG-SUXXPREASA-N
• XLogP: 5.89
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 172577686) is 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)[C@@H]5CCN(C(=O)C=C)[C@@H]5C)nc(OC[C@@]56CCCN5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is RWZWJBJDFNRNQG-SUXXPREASA-N. The full InChI is InChI=1S/C37H36F2N6O2/c1-6-25-28(38)13-12-24-10-8-11-26(31(24)25)33-32(39)34-27(19-40-33)35(43(5)29-14-17-45(23(29)4)30(46)7-2)42-36(41-34)47-21-37-15-9-16-44(37)20-22(3)18-37/h1,7-8,10-13,19,23,29H,2-3,9,14-18,20-21H2,4-5H3/t23-,29-,37+/m1/s1.

What are the key properties of 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 634.73 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172577686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).