(E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol

C40H37FN4O4 — CID 177326573

IUPAC(E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol
SMILESCN1CCC[C@H]1COc1nc(OCc2ccccc2)c2cnc(-c3cc(OCc4ccccc4)cc4cccc(/C=C/CO)c34)c(F)c2n1
InChIInChI=1S/C40H37FN4O4/c1-45-19-9-18-31(45)26-49-40-43-38-34(39(44-40)48-25-28-13-6-3-7-14-28)23-42-37(36(38)41)33-22-32(47-24-27-11-4-2-5-12-27)21-30-16-8-15-29(35(30)33)17-10-20-46/h2-8,10-17,21-23,31,46H,9,18-20,24-26H2,1H3/b17-10+/t31-/m0/s1
InChIKeyMZXUCGYQXKOTKA-JZMGTXFCSA-N
MW656.76 g/mol
LogP7.62
Rot. Bonds12

About (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol

(E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol (PubChem CID 177326573) has the molecular formula C40H37FN4O4 and a molecular weight of 656.76 g/mol. Its IUPAC name is (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol
PubChem CID177326573
Molecular FormulaC40H37FN4O4
Molecular Weight656.76 g/mol
Exact Mass656.28
IUPAC Name(E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol
SMILESCN1CCC[C@H]1COc1nc(OCc2ccccc2)c2cnc(-c3cc(OCc4ccccc4)cc4cccc(/C=C/CO)c34)c(F)c2n1
InChIInChI=1S/C40H37FN4O4/c1-45-19-9-18-31(45)26-49-40-43-38-34(39(44-40)48-25-28-13-6-3-7-14-28)23-42-37(36(38)41)33-22-32(47-24-27-11-4-2-5-12-27)21-30-16-8-15-29(35(30)33)17-10-20-46/h2-8,10-17,21-23,31,46H,9,18-20,24-26H2,1H3/b17-10+/t31-/m0/s1
InChIKeyMZXUCGYQXKOTKA-JZMGTXFCSA-N
XLogP7.62
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170194712
4-[4-[3-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166157455
7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 171412255
8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-7-(3-phenylmethoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine;8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxy-7-(3-phenylmethoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 169184700
3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol
CID 166157538
benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate
CID 155233431
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167560799
(1R,5S)-3-[6-(2-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174185449
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 167584146
carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 167695117
1-methyl-2-[(4-phenylmethoxyphenoxy)methyl]piperidine;hydrochloride
CID 70065805
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175744919

Frequently Asked Questions

What is the IUPAC name of (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol (CID 177326573) is (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol is CN1CCC[C@H]1COc1nc(OCc2ccccc2)c2cnc(-c3cc(OCc4ccccc4)cc4cccc(/C=C/CO)c34)c(F)c2n1.
What is the InChIKey of (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol?
The InChIKey is MZXUCGYQXKOTKA-JZMGTXFCSA-N. The full InChI is InChI=1S/C40H37FN4O4/c1-45-19-9-18-31(45)26-49-40-43-38-34(39(44-40)48-25-28-13-6-3-7-14-28)23-42-37(36(38)41)33-22-32(47-24-27-11-4-2-5-12-27)21-30-16-8-15-29(35(30)33)17-10-20-46/h2-8,10-17,21-23,31,46H,9,18-20,24-26H2,1H3/b17-10+/t31-/m0/s1.
What are the key properties of (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol?
(E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol has a molecular weight of 656.76 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[8-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-6-phenylmethoxynaphthalen-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 177326573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).