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

C33H40FN7O2 — CID 170112617

IUPAC2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H40FN7O2/c1-22-7-4-8-24-9-5-11-29(30(22)24)39-16-13-27-28(20-39)36-33(43-21-26-10-6-15-38(26)3)37-31(27)40-17-18-41(32(42)23(2)34)25(19-40)12-14-35/h4-5,7-9,11,25-26,32,42H,2,6,10,12-13,15-21H2,1,3H3/t25-,26-,32?/m0/s1
InChIKeyHHIUHMDLKGMLMD-URFMBUMFSA-N
MW585.73 g/mol
LogP4.18
Rot. Bonds8

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

2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 170112617) has the molecular formula C33H40FN7O2 and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID170112617
Molecular FormulaC33H40FN7O2
Molecular Weight585.73 g/mol
Exact Mass585.32
IUPAC Name2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H40FN7O2/c1-22-7-4-8-24-9-5-11-29(30(22)24)39-16-13-27-28(20-39)36-33(43-21-26-10-6-15-38(26)3)37-31(27)40-17-18-41(32(42)23(2)34)25(19-40)12-14-35/h4-5,7-9,11,25-26,32,42H,2,6,10,12-13,15-21H2,1,3H3/t25-,26-,32?/m0/s1
InChIKeyHHIUHMDLKGMLMD-URFMBUMFSA-N
XLogP4.18
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 170112617) is 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is HHIUHMDLKGMLMD-URFMBUMFSA-N. The full InChI is InChI=1S/C33H40FN7O2/c1-22-7-4-8-24-9-5-11-29(30(22)24)39-16-13-27-28(20-39)36-33(43-21-26-10-6-15-38(26)3)37-31(27)40-17-18-41(32(42)23(2)34)25(19-40)12-14-35/h4-5,7-9,11,25-26,32,42H,2,6,10,12-13,15-21H2,1,3H3/t25-,26-,32?/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 585.73 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170112617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).