1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one

C36H35F3N6O2 — CID 172577379

About 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172577379) has the molecular formula C36H35F3N6O2 and a molecular weight of 640.71 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 172577379
• Molecular Formula: C36H35F3N6O2
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.28
• IUPAC Name: 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)[C@@H]5CN(C(=O)C=C)C[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H35F3N6O2/c1-5-24-27(38)12-11-22-9-7-10-25(30(22)24)32-31(39)33-26(16-40-32)34(43(4)28-19-44(17-21(28)3)29(46)6-2)42-35(41-33)47-20-36-13-8-14-45(36)18-23(37)15-36/h1,6-7,9-12,16,21,23,28H,2,8,13-15,17-20H2,3-4H3/t21-,23+,28+,36-/m0/s1
• InChIKey: PYMIRSOSQYLQNP-OUNGNCIASA-N
• XLogP: 5.53
• 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	640.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 172577379) is 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)[C@@H]5CN(C(=O)C=C)C[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is PYMIRSOSQYLQNP-OUNGNCIASA-N. The full InChI is InChI=1S/C36H35F3N6O2/c1-5-24-27(38)12-11-22-9-7-10-25(30(22)24)32-31(39)33-26(16-40-32)34(43(4)28-19-44(17-21(28)3)29(46)6-2)42-35(41-33)47-20-36-13-8-14-45(36)18-23(37)15-36/h1,6-7,9-12,16,21,23,28H,2,8,13-15,17-20H2,3-4H3/t21-,23+,28+,36-/m0/s1.

What are the key properties of 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 640.71 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172577379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).