tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate

C17H19Cl2FN4O3 — CID 168976558

IUPACtert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(Oc2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H19Cl2FN4O3/c1-8-10(5-6-24(8)16(25)27-17(2,3)4)26-14-9-7-21-13(18)11(20)12(9)22-15(19)23-14/h7-8,10H,5-6H2,1-4H3
InChIKeyMZJZTIWFKMDFBA-UHFFFAOYSA-N
MW417.27 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate

tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 168976558) has the molecular formula C17H19Cl2FN4O3 and a molecular weight of 417.27 g/mol. Its IUPAC name is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate
PubChem CID168976558
Molecular FormulaC17H19Cl2FN4O3
Molecular Weight417.27 g/mol
Exact Mass416.08
IUPAC Nametert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(Oc2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H19Cl2FN4O3/c1-8-10(5-6-24(8)16(25)27-17(2,3)4)26-14-9-7-21-13(18)11(20)12(9)22-15(19)23-14/h7-8,10H,5-6H2,1-4H3
InChIKeyMZJZTIWFKMDFBA-UHFFFAOYSA-N
XLogP4.25
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzyloxy)-7-chloro-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidine
CID 164510771
tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
CID 57495311
(S)-3-[6-(6-Methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 57495312
tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
CID 57495313
tert-butyl 3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
CID 66653437
(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylic acid
CID 142721358
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]oxypyrrolidine-1-carboxylate
CID 155211199
2,7-Dichloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-D]pyrimidine
CID 156117194
7-Chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidine
CID 156117213
7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidine
CID 156117215
7-Chloro-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 156117410

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate (CID 168976558) is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate is CC1C(Oc2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is MZJZTIWFKMDFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2FN4O3/c1-8-10(5-6-24(8)16(25)27-17(2,3)4)26-14-9-7-21-13(18)11(20)12(9)22-15(19)23-14/h7-8,10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate?
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 417.27 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 168976558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).