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

C37H43FN6O3 — CID 163256430

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(4-methyl-5H-benzo[7]annulen-6-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](C2=CC=Cc4cccc(C)c4C2)C3)C[C@@H]1CC#N
InChIInChI=1S/C37H43FN6O3/c1-24-8-4-9-27-10-5-11-28(20-30(24)27)32-21-31-33(26(3)47-32)34(42-18-19-44(35(45)25(2)38)29(22-42)12-15-39)41-36(40-31)46-23-37-13-6-16-43(37)17-7-14-37/h4-5,8-11,26,29,32H,2,6-7,12-14,16-23H2,1,3H3/t26-,29-,32-/m0/s1
InChIKeySQGZFWUVCAJRRO-OBWKWBNQSA-N
MW638.79 g/mol
LogP5.40
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-(4-methyl-5H-benzo[7]annulen-6-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-(4-methyl-5H-benzo[7]annulen-6-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163256430) has the molecular formula C37H43FN6O3 and a molecular weight of 638.79 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-(4-methyl-5H-benzo[7]annulen-6-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-(4-methyl-5H-benzo[7]annulen-6-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID163256430
Molecular FormulaC37H43FN6O3
Molecular Weight638.79 g/mol
Exact Mass638.34
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(4-methyl-5H-benzo[7]annulen-6-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](C2=CC=Cc4cccc(C)c4C2)C3)C[C@@H]1CC#N
InChIInChI=1S/C37H43FN6O3/c1-24-8-4-9-27-10-5-11-28(20-30(24)27)32-21-31-33(26(3)47-32)34(42-18-19-44(35(45)25(2)38)29(22-42)12-15-39)41-36(40-31)46-23-37-13-6-16-43(37)17-7-14-37/h4-5,8-11,26,29,32H,2,6-7,12-14,16-23H2,1,3H3/t26-,29-,32-/m0/s1
InChIKeySQGZFWUVCAJRRO-OBWKWBNQSA-N
XLogP5.40
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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-(4-methyl-5H-benzo[7]annulen-6-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-(4-methyl-5H-benzo[7]annulen-6-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163256430) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(5S,7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7-(4-methyl-5H-benzo[7]annulen-6-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-(4-methyl-5H-benzo[7]annulen-6-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-(4-methyl-5H-benzo[7]annulen-6-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](C2=CC=Cc4cccc(C)c4C2)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-(4-methyl-5H-benzo[7]annulen-6-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is SQGZFWUVCAJRRO-OBWKWBNQSA-N. The full InChI is InChI=1S/C37H43FN6O3/c1-24-8-4-9-27-10-5-11-28(20-30(24)27)32-21-31-33(26(3)47-32)34(42-18-19-44(35(45)25(2)38)29(22-42)12-15-39)41-36(40-31)46-23-37-13-6-16-43(37)17-7-14-37/h4-5,8-11,26,29,32H,2,6-7,12-14,16-23H2,1,3H3/t26-,29-,32-/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-(4-methyl-5H-benzo[7]annulen-6-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-(4-methyl-5H-benzo[7]annulen-6-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 638.79 g/mol, XLogP of 5.40, 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-(4-methyl-5H-benzo[7]annulen-6-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163256430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).