5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine

C18H20BrClFN5S — CID 169255976

IUPAC5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESC=C[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C
InChIInChI=1S/C18H20BrClFN5S/c1-4-10-11-7-6-9(25(11)3)8-26(10)17-12-14(22-18(24-17)27-5-2)13(21)16(20)23-15(12)19/h4,9-11H,1,5-8H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyGGNJYZIDHJFNHM-VWYCJHECSA-N
MW472.82 g/mol
LogP4.53
Rot. Bonds4

About 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine

5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 169255976) has the molecular formula C18H20BrClFN5S and a molecular weight of 472.82 g/mol. Its IUPAC name is 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID169255976
Molecular FormulaC18H20BrClFN5S
Molecular Weight472.82 g/mol
Exact Mass471.03
IUPAC Name5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESC=C[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C
InChIInChI=1S/C18H20BrClFN5S/c1-4-10-11-7-6-9(25(11)3)8-26(10)17-12-14(22-18(24-17)27-5-2)13(21)16(20)23-15(12)19/h4,9-11H,1,5-8H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyGGNJYZIDHJFNHM-VWYCJHECSA-N
XLogP4.53
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-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

7-Chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 169000185
tert-butyl (1S,5R)-2-[(E)-but-2-en-2-yl]-3-(7-chloro-2-ethylsulfanyl-8-fluoro-5-methylbromanuidylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169254893
5-Bromo-4-(2-but-1-en-2-yl-2-ethylpiperazin-1-yl)-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169254947
CID 169255074
CID 169255074
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169255138
tert-butyl (2S)-4-(7-chloro-2-ethylsulfanyl-8-fluoro-5-methylbromanuidylpyrido[4,3-d]pyrimidin-4-yl)-3-prop-1-en-2-yl-2-prop-2-ynylpiperazine-1-carboxylate
CID 169255274
Tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate
CID 169255368
(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 169255590
(4R,7R)-12-chloro-4-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255828
12-Chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255906
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(Z)-but-2-enyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169314953
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315076

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (CID 169255976) is 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is C=C[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C.
What is the InChIKey of 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is GGNJYZIDHJFNHM-VWYCJHECSA-N. The full InChI is InChI=1S/C18H20BrClFN5S/c1-4-10-11-7-6-9(25(11)3)8-26(10)17-12-14(22-18(24-17)27-5-2)13(21)16(20)23-15(12)19/h4,9-11H,1,5-8H2,2-3H3/t9-,10+,11+/m1/s1.
What are the key properties of 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 472.82 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169255976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).