2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile

C53H54FN7O3 — CID 138610984

IUPAC2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@H]5C[C@@H](F)CN5C)nc4N4CCN(C(=O)/C=C/COC(c5ccccc5)(c5ccccc5)c5ccccc5)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C53H54FN7O3/c1-38-15-12-16-39-17-13-24-48(50(38)39)59-29-27-46-47(36-59)56-52(63-37-45-33-43(54)34-58(45)2)57-51(46)60-30-31-61(44(35-60)26-28-55)49(62)25-14-32-64-53(40-18-6-3-7-19-40,41-20-8-4-9-21-41)42-22-10-5-11-23-42/h3-25,43-45H,26-27,29-37H2,1-2H3/b25-14+/t43-,44+,45-/m1/s1
InChIKeyRBTAAMIIPOYNDB-GVKRJPSMSA-N
MW856.06 g/mol
LogP8.42
Rot. Bonds13

About 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 138610984) has the molecular formula C53H54FN7O3 and a molecular weight of 856.06 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID138610984
Molecular FormulaC53H54FN7O3
Molecular Weight856.06 g/mol
Exact Mass855.43
IUPAC Name2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@H]5C[C@@H](F)CN5C)nc4N4CCN(C(=O)/C=C/COC(c5ccccc5)(c5ccccc5)c5ccccc5)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C53H54FN7O3/c1-38-15-12-16-39-17-13-24-48(50(38)39)59-29-27-46-47(36-59)56-52(63-37-45-33-43(54)34-58(45)2)57-51(46)60-30-31-61(44(35-60)26-28-55)49(62)25-14-32-64-53(40-18-6-3-7-19-40,41-20-8-4-9-21-41)42-22-10-5-11-23-42/h3-25,43-45H,26-27,29-37H2,1-2H3/b25-14+/t43-,44+,45-/m1/s1
InChIKeyRBTAAMIIPOYNDB-GVKRJPSMSA-N
XLogP8.42
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.06
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile (CID 138610984) is 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OC[C@H]5C[C@@H](F)CN5C)nc4N4CCN(C(=O)/C=C/COC(c5ccccc5)(c5ccccc5)c5ccccc5)[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is RBTAAMIIPOYNDB-GVKRJPSMSA-N. The full InChI is InChI=1S/C53H54FN7O3/c1-38-15-12-16-39-17-13-24-48(50(38)39)59-29-27-46-47(36-59)56-52(63-37-45-33-43(54)34-58(45)2)57-51(46)60-30-31-61(44(35-60)26-28-55)49(62)25-14-32-64-53(40-18-6-3-7-19-40,41-20-8-4-9-21-41)42-22-10-5-11-23-42/h3-25,43-45H,26-27,29-37H2,1-2H3/b25-14+/t43-,44+,45-/m1/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 856.06 g/mol, XLogP of 8.42, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-trityloxybut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138610984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).