2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H41F2N7O2 — CID 166819532

IUPAC2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4c2CC(C)C4)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H41F2N7O2/c1-22-15-24-5-3-6-30(28(24)16-22)40-12-8-27-29(20-40)38-33(45-21-34-9-4-11-42(34)18-25(36)17-34)39-31(27)41-13-14-43(32(44)23(2)35)26(19-41)7-10-37/h3,5-6,22,25-26H,2,4,7-9,11-21H2,1H3/t22?,25-,26+,34?/m1/s1
InChIKeyHJRBYMVMBAXLIM-NGKMCLOISA-N
MW617.75 g/mol
LogP4.14
Rot. Bonds7

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

2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 166819532) has the molecular formula C34H41F2N7O2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID166819532
Molecular FormulaC34H41F2N7O2
Molecular Weight617.75 g/mol
Exact Mass617.33
IUPAC Name2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4c2CC(C)C4)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H41F2N7O2/c1-22-15-24-5-3-6-30(28(24)16-22)40-12-8-27-29(20-40)38-33(45-21-34-9-4-11-42(34)18-25(36)17-34)39-31(27)41-13-14-43(32(44)23(2)35)26(19-41)7-10-37/h3,5-6,22,25-26H,2,4,7-9,11-21H2,1H3/t22?,25-,26+,34?/m1/s1
InChIKeyHJRBYMVMBAXLIM-NGKMCLOISA-N
XLogP4.14
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.14
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-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-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-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 166819532) is 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4c2CC(C)C4)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is HJRBYMVMBAXLIM-NGKMCLOISA-N. The full InChI is InChI=1S/C34H41F2N7O2/c1-22-15-24-5-3-6-30(28(24)16-22)40-12-8-27-29(20-40)38-33(45-21-34-9-4-11-42(34)18-25(36)17-34)39-31(27)41-13-14-43(32(44)23(2)35)26(19-41)7-10-37/h3,5-6,22,25-26H,2,4,7-9,11-21H2,1H3/t22?,25-,26+,34?/m1/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 617.75 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).