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

C33H39ClFN7O2 — CID 142595292

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(O)/C=C/CF)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C33H39ClFN7O2/c1-39-16-5-8-25(39)22-44-33-37-28-21-40(29-10-3-7-23-6-2-9-27(34)31(23)29)17-13-26(28)32(38-33)41-18-19-42(24(20-41)12-15-36)30(43)11-4-14-35/h2-4,6-7,9-11,24-25,30,43H,5,8,12-14,16-22H2,1H3/b11-4+/t24-,25-,30?/m0/s1
InChIKeyJPUHNASSWHUXGW-ZIUXWBIQSA-N
MW620.17 g/mol
LogP4.57
Rot. Bonds9

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

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile (PubChem CID 142595292) has the molecular formula C33H39ClFN7O2 and a molecular weight of 620.17 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile
PubChem CID142595292
Molecular FormulaC33H39ClFN7O2
Molecular Weight620.17 g/mol
Exact Mass619.28
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(O)/C=C/CF)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C33H39ClFN7O2/c1-39-16-5-8-25(39)22-44-33-37-28-21-40(29-10-3-7-23-6-2-9-27(34)31(23)29)17-13-26(28)32(38-33)41-18-19-42(24(20-41)12-15-36)30(43)11-4-14-35/h2-4,6-7,9-11,24-25,30,43H,5,8,12-14,16-22H2,1H3/b11-4+/t24-,25-,30?/m0/s1
InChIKeyJPUHNASSWHUXGW-ZIUXWBIQSA-N
XLogP4.57
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.17
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile (CID 142595292) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(O)/C=C/CF)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile?
The InChIKey is JPUHNASSWHUXGW-ZIUXWBIQSA-N. The full InChI is InChI=1S/C33H39ClFN7O2/c1-39-16-5-8-25(39)22-44-33-37-28-21-40(29-10-3-7-23-6-2-9-27(34)31(23)29)17-13-26(28)32(38-33)41-18-19-42(24(20-41)12-15-36)30(43)11-4-14-35/h2-4,6-7,9-11,24-25,30,43H,5,8,12-14,16-22H2,1H3/b11-4+/t24-,25-,30?/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile has a molecular weight of 620.17 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 142595292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).