2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-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 163256453

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-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
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2[C@H](C)O[C@H](c2cccc4c2CCCC4)C3)C[C@@H]1CC#N
InChIInChI=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-/m0/s1
InChIKeyVUXWZRVYWUQVTK-QECWJDIYSA-N
MW614.77 g/mol
LogP5.15
Rot. Bonds7

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-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-[(5S,7S)-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 163256453) 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-[(5S,7S)-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 Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-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 CID163256453
Molecular FormulaC35H43FN6O3
Molecular Weight614.77 g/mol
Exact Mass614.34
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-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
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2[C@H](C)O[C@H](c2cccc4c2CCCC4)C3)C[C@@H]1CC#N
InChIInChI=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-/m0/s1
InChIKeyVUXWZRVYWUQVTK-QECWJDIYSA-N
XLogP5.15
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-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-[(5S,7S)-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 163256453) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-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-[(5S,7S)-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-[(5S,7S)-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-[(5S,7S)-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-QECWJDIYSA-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-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-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-[(5S,7S)-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-[(5S,7S)-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 163256453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).