(4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine

C21H22FN7O3S — CID 129201643

IUPAC(4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]45CCC[C@H]4S(=O)(=O)N(C)C(N)=N5)c3)nccc2n1
InChIInChI=1S/C21H22FN7O3S/c1-29-20(23)28-21(8-3-4-16(21)33(29,30)31)13-10-12(5-6-14(13)22)26-19-18-15(7-9-24-19)27-17(32-2)11-25-18/h5-7,9-11,16H,3-4,8H2,1-2H3,(H2,23,28)(H,24,26)/t16-,21-/m1/s1
InChIKeyXPAQUQVFMRPMDY-IIBYNOLFSA-N
MW471.52 g/mol
LogP2.25
Rot. Bonds4

About (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine

(4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (PubChem CID 129201643) has the molecular formula C21H22FN7O3S and a molecular weight of 471.52 g/mol. Its IUPAC name is (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
PubChem CID129201643
Molecular FormulaC21H22FN7O3S
Molecular Weight471.52 g/mol
Exact Mass471.15
IUPAC Name(4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]45CCC[C@H]4S(=O)(=O)N(C)C(N)=N5)c3)nccc2n1
InChIInChI=1S/C21H22FN7O3S/c1-29-20(23)28-21(8-3-4-16(21)33(29,30)31)13-10-12(5-6-14(13)22)26-19-18-15(7-9-24-19)27-17(32-2)11-25-18/h5-7,9-11,16H,3-4,8H2,1-2H3,(H2,23,28)(H,24,26)/t16-,21-/m1/s1
InChIKeyXPAQUQVFMRPMDY-IIBYNOLFSA-N
XLogP2.25
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine with MolForge

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Related Compounds

(4aS,11bR)-10-N-(2-methoxypyrido[3,4-b]pyrazin-5-yl)-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazine-2,10-diamine
CID 121264065
2,2-difluoro-7-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 118365496
(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
CID 129201667
N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 129202107
5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 145126562
N-[3-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 89036616
(4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
CID 138722420
cyclopropane;3-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 144972647
(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865879
(4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine
CID 126488763
tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651
(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568286

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (CID 129201643) is (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is COc1cnc2c(Nc3ccc(F)c([C@]45CCC[C@H]4S(=O)(=O)N(C)C(N)=N5)c3)nccc2n1.
What is the InChIKey of (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The InChIKey is XPAQUQVFMRPMDY-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H22FN7O3S/c1-29-20(23)28-21(8-3-4-16(21)33(29,30)31)13-10-12(5-6-14(13)22)26-19-18-15(7-9-24-19)27-17(32-2)11-25-18/h5-7,9-11,16H,3-4,8H2,1-2H3,(H2,23,28)(H,24,26)/t16-,21-/m1/s1.
What are the key properties of (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
(4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine has a molecular weight of 471.52 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 129201643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).