4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H31FN4O3 — CID 170194712

IUPAC4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCC1C[C@@H](COc2nc(OCc3ccccc3)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)N(C)C1
InChIInChI=1S/C32H31FN4O3/c1-3-20-13-23(37(2)17-20)19-40-32-35-30-27(31(36-32)39-18-21-9-5-4-6-10-21)16-34-29(28(30)33)26-15-24(38)14-22-11-7-8-12-25(22)26/h4-12,14-16,20,23,38H,3,13,17-19H2,1-2H3/t20?,23-/m0/s1
InChIKeyMVXJKUOEBZQMMD-AKRCKQFNSA-N
MW538.62 g/mol
LogP6.38
Rot. Bonds8

About 4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 170194712) has the molecular formula C32H31FN4O3 and a molecular weight of 538.62 g/mol. Its IUPAC name is 4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID170194712
Molecular FormulaC32H31FN4O3
Molecular Weight538.62 g/mol
Exact Mass538.24
IUPAC Name4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCC1C[C@@H](COc2nc(OCc3ccccc3)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)N(C)C1
InChIInChI=1S/C32H31FN4O3/c1-3-20-13-23(37(2)17-20)19-40-32-35-30-27(31(36-32)39-18-21-9-5-4-6-10-21)16-34-29(28(30)33)26-15-24(38)14-22-11-7-8-12-25(22)26/h4-12,14-16,20,23,38H,3,13,17-19H2,1-2H3/t20?,23-/m0/s1
InChIKeyMVXJKUOEBZQMMD-AKRCKQFNSA-N
XLogP6.38
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170387970
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
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167586565
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167691036
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-methoxyethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167596130
(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
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylimidazol-4-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167586559
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
4-[8-fluoro-4-(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 168899682
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167545123
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
4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 176552493

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 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) is 4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCC1C[C@@H](COc2nc(OCc3ccccc3)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)N(C)C1.
What is the InChIKey of 4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is MVXJKUOEBZQMMD-AKRCKQFNSA-N. The full InChI is InChI=1S/C32H31FN4O3/c1-3-20-13-23(37(2)17-20)19-40-32-35-30-27(31(36-32)39-18-21-9-5-4-6-10-21)16-34-29(28(30)33)26-15-24(38)14-22-11-7-8-12-25(22)26/h4-12,14-16,20,23,38H,3,13,17-19H2,1-2H3/t20?,23-/m0/s1.
What are the key properties of 4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 538.62 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-4-ethyl-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170194712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).