tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

C26H23ClF2N4O3 — CID 155211199

IUPACtert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C1
InChIInChI=1S/C26H23ClF2N4O3/c1-26(2,3)36-25(34)33-10-9-15(12-33)35-24-17-11-30-22(21(29)23(17)31-13-32-24)16-6-4-5-14-7-8-18(28)20(27)19(14)16/h4-8,11,13,15H,9-10,12H2,1-3H3
InChIKeyPHZOHCWOSRZTMA-UHFFFAOYSA-N
MW512.94 g/mol
LogP6.16
Rot. Bonds3

About tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 155211199) has the molecular formula C26H23ClF2N4O3 and a molecular weight of 512.94 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID155211199
Molecular FormulaC26H23ClF2N4O3
Molecular Weight512.94 g/mol
Exact Mass512.14
IUPAC Nametert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C1
InChIInChI=1S/C26H23ClF2N4O3/c1-26(2,3)36-25(34)33-10-9-15(12-33)35-24-17-11-30-22(21(29)23(17)31-13-32-24)16-6-4-5-14-7-8-18(28)20(27)19(14)16/h4-8,11,13,15H,9-10,12H2,1-3H3
InChIKeyPHZOHCWOSRZTMA-UHFFFAOYSA-N
XLogP6.16
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.94
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzyloxy)-7-chloro-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidine
CID 164510771
4-(benzyloxy)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidine
CID 164510772
(4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
CID 170594420
2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine
CID 90094084
1-[3-[6-[2-(3-Chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one
CID 90094511
2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine
CID 90094980
3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 90095118
(4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118028826
tert-butyl 3-[7-(4-chloro-3-fluoro-4aH-benzo[7]annulen-6-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
CID 154643868
Tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 154644294
2-[4-[7-(8-Chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155210963
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 155629889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (CID 155211199) is tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C1.
What is the InChIKey of tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is PHZOHCWOSRZTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O3/c1-26(2,3)36-25(34)33-10-9-15(12-33)35-24-17-11-30-22(21(29)23(17)31-13-32-24)16-6-4-5-14-7-8-18(28)20(27)19(14)16/h4-8,11,13,15H,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 512.94 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155211199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).