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

C32H36F4N6O3 — CID 163256478

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H36F4N6O3/c1-20-6-3-7-23(27(20)32(34,35)36)26-16-25-24(18-44-26)28(40-14-15-42(29(43)21(2)33)22(17-40)8-11-37)39-30(38-25)45-19-31-9-4-12-41(31)13-5-10-31/h3,6-7,22,26H,2,4-5,8-10,12-19H2,1H3/t22-,26-/m0/s1
InChIKeyMZIIDCSUSRWLAK-NVQXNPDNSA-N
MW628.67 g/mol
LogP5.04
Rot. Bonds7

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

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163256478) has the molecular formula C32H36F4N6O3 and a molecular weight of 628.67 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-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-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID163256478
Molecular FormulaC32H36F4N6O3
Molecular Weight628.67 g/mol
Exact Mass628.28
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H36F4N6O3/c1-20-6-3-7-23(27(20)32(34,35)36)26-16-25-24(18-44-26)28(40-14-15-42(29(43)21(2)33)22(17-40)8-11-37)39-30(38-25)45-19-31-9-4-12-41(31)13-5-10-31/h3,6-7,22,26H,2,4-5,8-10,12-19H2,1H3/t22-,26-/m0/s1
InChIKeyMZIIDCSUSRWLAK-NVQXNPDNSA-N
XLogP5.04
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 55.04
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-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-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-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163256478) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-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-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-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-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is MZIIDCSUSRWLAK-NVQXNPDNSA-N. The full InChI is InChI=1S/C32H36F4N6O3/c1-20-6-3-7-23(27(20)32(34,35)36)26-16-25-24(18-44-26)28(40-14-15-42(29(43)21(2)33)22(17-40)8-11-37)39-30(38-25)45-19-31-9-4-12-41(31)13-5-10-31/h3,6-7,22,26H,2,4-5,8-10,12-19H2,1H3/t22-,26-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 628.67 g/mol, XLogP of 5.04, 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-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163256478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).