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

C33H39FN6O3 — CID 163256332

IUPAC2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2ccccc2C2CC2)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H39FN6O3/c1-22(34)31(41)40-17-16-38(19-24(40)10-13-35)30-27-20-42-29(26-7-3-2-6-25(26)23-8-9-23)18-28(27)36-32(37-30)43-21-33-11-4-14-39(33)15-5-12-33/h2-3,6-7,23-24,29H,1,4-5,8-12,14-21H2/t24-,29-/m0/s1
InChIKeyHMELBUQYKIXOFJ-OUTSHDOLSA-N
MW586.71 g/mol
LogP4.59
Rot. Bonds8

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

2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 163256332) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is 2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID163256332
Molecular FormulaC33H39FN6O3
Molecular Weight586.71 g/mol
Exact Mass586.31
IUPAC Name2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2ccccc2C2CC2)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H39FN6O3/c1-22(34)31(41)40-17-16-38(19-24(40)10-13-35)30-27-20-42-29(26-7-3-2-6-25(26)23-8-9-23)18-28(27)36-32(37-30)43-21-33-11-4-14-39(33)15-5-12-33/h2-3,6-7,23-24,29H,1,4-5,8-12,14-21H2/t24-,29-/m0/s1
InChIKeyHMELBUQYKIXOFJ-OUTSHDOLSA-N
XLogP4.59
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 163256332) is 2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2ccccc2C2CC2)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is HMELBUQYKIXOFJ-OUTSHDOLSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-22(34)31(41)40-17-16-38(19-24(40)10-13-35)30-27-20-42-29(26-7-3-2-6-25(26)23-8-9-23)18-28(27)36-32(37-30)43-21-33-11-4-14-39(33)15-5-12-33/h2-3,6-7,23-24,29H,1,4-5,8-12,14-21H2/t24-,29-/m0/s1.
What are the key properties of 2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 586.71 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(7S)-7-(2-cyclopropylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163256332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).