2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine

C16H18Cl2FN5O — CID 168908140

IUPAC2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
SMILESCCOCC12CCC(CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C1)N2
InChIInChI=1S/C16H18Cl2FN5O/c1-2-25-8-16-4-3-9(23-16)6-24(7-16)14-10-5-20-13(17)11(19)12(10)21-15(18)22-14/h5,9,23H,2-4,6-8H2,1H3
InChIKeyLAZHSKGUODCTRK-UHFFFAOYSA-N
MW386.26 g/mol
LogP2.82
Rot. Bonds4

About 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine

2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 168908140) has the molecular formula C16H18Cl2FN5O and a molecular weight of 386.26 g/mol. Its IUPAC name is 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID168908140
Molecular FormulaC16H18Cl2FN5O
Molecular Weight386.26 g/mol
Exact Mass385.09
IUPAC Name2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
SMILESCCOCC12CCC(CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C1)N2
InChIInChI=1S/C16H18Cl2FN5O/c1-2-25-8-16-4-3-9(23-16)6-24(7-16)14-10-5-20-13(17)11(19)12(10)21-15(18)22-14/h5,9,23H,2-4,6-8H2,1H3
InChIKeyLAZHSKGUODCTRK-UHFFFAOYSA-N
XLogP2.82
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine 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-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
CID 175943159
4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 175889260
7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane
CID 169229135
2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 169228117
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171812042
1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine
CID 174143355
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 170956434
2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 156645727
[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 171783328
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 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine (CID 168908140) is 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine is CCOCC12CCC(CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C1)N2.
What is the InChIKey of 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is LAZHSKGUODCTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2FN5O/c1-2-25-8-16-4-3-9(23-16)6-24(7-16)14-10-5-20-13(17)11(19)12(10)21-15(18)22-14/h5,9,23H,2-4,6-8H2,1H3.
What are the key properties of 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine?
2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 386.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 168908140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).