2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C35H43FN6O3 — CID 163256347

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163256347) has the molecular formula C35H43FN6O3 and a molecular weight of 614.77 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 163256347
• Molecular Formula: C35H43FN6O3
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.34
• IUPAC Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2[C@@H](C)O[C@@H](c2cccc4c2CCCC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H43FN6O3/c1-23(36)33(43)42-19-18-40(21-26(42)12-15-37)32-31-24(2)45-30(28-11-5-9-25-8-3-4-10-27(25)28)20-29(31)38-34(39-32)44-22-35-13-6-16-41(35)17-7-14-35/h5,9,11,24,26,30H,1,3-4,6-8,10,12-14,16-22H2,2H3/t24-,26+,30-/m1/s1
• InChIKey: VUXWZRVYWUQVTK-MQRABVPWSA-N
• XLogP: 5.15
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163256347) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2[C@@H](C)O[C@@H](c2cccc4c2CCCC4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is VUXWZRVYWUQVTK-MQRABVPWSA-N. The full InChI is InChI=1S/C35H43FN6O3/c1-23(36)33(43)42-19-18-40(21-26(42)12-15-37)32-31-24(2)45-30(28-11-5-9-25-8-3-4-10-27(25)28)20-29(31)38-34(39-32)44-22-35-13-6-16-41(35)17-7-14-35/h5,9,11,24,26,30H,1,3-4,6-8,10,12-14,16-22H2,2H3/t24-,26+,30-/m1/s1.

What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 614.77 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5R,7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163256347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).