3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine

C24H23ClFN7O2S — CID 171756656

IUPAC3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine
SMILESCOc1ccc(CNc2nccnc2[C@@H](C)N2CCOc3nc(Cl)c(F)c4nc(SC)nc2c34)cc1
InChIInChI=1S/C24H23ClFN7O2S/c1-13(18-21(28-9-8-27-18)29-12-14-4-6-15(34-2)7-5-14)33-10-11-35-23-16-19(17(26)20(25)31-23)30-24(36-3)32-22(16)33/h4-9,13H,10-12H2,1-3H3,(H,28,29)/t13-/m1/s1
InChIKeyFCSYZOVMPPLACY-CYBMUJFWSA-N
MW528.01 g/mol
LogP4.91
Rot. Bonds7

About 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine

3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine (PubChem CID 171756656) has the molecular formula C24H23ClFN7O2S and a molecular weight of 528.01 g/mol. Its IUPAC name is 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine
PubChem CID171756656
Molecular FormulaC24H23ClFN7O2S
Molecular Weight528.01 g/mol
Exact Mass527.13
IUPAC Name3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine
SMILESCOc1ccc(CNc2nccnc2[C@@H](C)N2CCOc3nc(Cl)c(F)c4nc(SC)nc2c34)cc1
InChIInChI=1S/C24H23ClFN7O2S/c1-13(18-21(28-9-8-27-18)29-12-14-4-6-15(34-2)7-5-14)33-10-11-35-23-16-19(17(26)20(25)31-23)30-24(36-3)32-22(16)33/h4-9,13H,10-12H2,1-3H3,(H,28,29)/t13-/m1/s1
InChIKeyFCSYZOVMPPLACY-CYBMUJFWSA-N
XLogP4.91
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine with MolForge

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Related Compounds

3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118320531
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118320532
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine
CID 118310233
3-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118320409
2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine
CID 118320415
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine
CID 118320496
2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine
CID 118320514
3-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118320533
2-N-[4-[[[4-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 57714636
2-N-[4-[[4-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 57715530
N-[2-[4-[5-chloro-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]pteridin-4-amine
CID 58174222
N-[2-[4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]pteridin-4-amine
CID 58174237

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine?
The IUPAC name of 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine (CID 171756656) is 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine?
The canonical SMILES for 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine is COc1ccc(CNc2nccnc2[C@@H](C)N2CCOc3nc(Cl)c(F)c4nc(SC)nc2c34)cc1.
What is the InChIKey of 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine?
The InChIKey is FCSYZOVMPPLACY-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23ClFN7O2S/c1-13(18-21(28-9-8-27-18)29-12-14-4-6-15(34-2)7-5-14)33-10-11-35-23-16-19(17(26)20(25)31-23)30-24(36-3)32-22(16)33/h4-9,13H,10-12H2,1-3H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine?
3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine has a molecular weight of 528.01 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine is sourced from PubChem (CID 171756656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).