tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C17H18Cl2FN5O2 — CID 166069195

IUPACtert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C17H18Cl2FN5O2/c1-17(2,3)27-16(26)25-8-4-9(25)7-24(6-8)14-10-5-21-13(18)11(20)12(10)22-15(19)23-14/h5,8-9H,4,6-7H2,1-3H3
InChIKeyPKAKJKKFNYFECW-UHFFFAOYSA-N
MW414.27 g/mol
LogP3.67
Rot. Bonds1

About tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 166069195) has the molecular formula C17H18Cl2FN5O2 and a molecular weight of 414.27 g/mol. Its IUPAC name is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID166069195
Molecular FormulaC17H18Cl2FN5O2
Molecular Weight414.27 g/mol
Exact Mass413.08
IUPAC Nametert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C17H18Cl2FN5O2/c1-17(2,3)27-16(26)25-8-4-9(25)7-24(6-8)14-10-5-21-13(18)11(20)12(10)22-15(19)23-14/h5,8-9H,4,6-7H2,1-3H3
InChIKeyPKAKJKKFNYFECW-UHFFFAOYSA-N
XLogP3.67
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171657041
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
tert-butyl 3-(2,6-dichloro-8-fluoro-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103254
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175943150
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645519
tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 171108310
tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166052190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 166069195) is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2.
What is the InChIKey of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is PKAKJKKFNYFECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN5O2/c1-17(2,3)27-16(26)25-8-4-9(25)7-24(6-8)14-10-5-21-13(18)11(20)12(10)22-15(19)23-14/h5,8-9H,4,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 414.27 g/mol, XLogP of 3.67, 1 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)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 166069195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).