tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

C19H22Cl2FN5O2 — CID 168868072

IUPACtert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C19H22Cl2FN5O2/c1-19(2,3)29-18(28)27-8-10-4-5-11(27)9-26(7-10)16-12-6-23-15(20)13(22)14(12)24-17(21)25-16/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyQMIJGJPRQOLAAS-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.31
Rot. Bonds1

About tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 168868072) has the molecular formula C19H22Cl2FN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID168868072
Molecular FormulaC19H22Cl2FN5O2
Molecular Weight442.32 g/mol
Exact Mass441.11
IUPAC Nametert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C19H22Cl2FN5O2/c1-19(2,3)29-18(28)27-8-10-4-5-11(27)9-26(7-10)16-12-6-23-15(20)13(22)14(12)24-17(21)25-16/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyQMIJGJPRQOLAAS-UHFFFAOYSA-N
XLogP4.31
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.31
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 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
tert-Butyl (1R,5S)-3-(7-chloro-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117201
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 15391819
tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 129227033
tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 129227037
tert-butyl (2S,6R)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 137542417
Tert-butyl 4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 137542418
tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 138461007
Tert-butyl 4-[8-chloro-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345957
Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
CID 146235109
tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154643833
tert-butyl (3R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154643969

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[3.2.2]nonane-6-carboxylate?
The IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (CID 168868072) is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-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[3.2.2]nonane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CN(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[3.2.2]nonane-6-carboxylate?
The InChIKey is QMIJGJPRQOLAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2FN5O2/c1-19(2,3)29-18(28)27-8-10-4-5-11(27)9-26(7-10)16-12-6-23-15(20)13(22)14(12)24-17(21)25-16/h6,10-11H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 442.32 g/mol, XLogP of 4.31, 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[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 168868072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).