ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine

C24H34FN7OS — CID 145039245

IUPACethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine
SMILESC=S1CC(c2cc(Nc3ccnc4nc(OC)cnc34)ccc2F)N=C(N)C1(C)C.CC.CN
InChIInChI=1S/C21H23FN6OS.C2H6.CH5N/c1-21(2)20(23)27-16(11-30(21)4)13-9-12(5-6-14(13)22)26-15-7-8-24-19-18(15)25-10-17(28-19)29-3;2*1-2/h5-10,16H,4,11H2,1-3H3,(H2,23,27)(H,24,26,28);1-2H3;2H2,1H3
InChIKeyVWQHVOFOJLVPGE-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.41
Rot. Bonds4

About ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine

ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine (PubChem CID 145039245) has the molecular formula C24H34FN7OS and a molecular weight of 487.65 g/mol. Its IUPAC name is ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine.

Molecular Properties

Compound Nameethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine
PubChem CID145039245
Molecular FormulaC24H34FN7OS
Molecular Weight487.65 g/mol
Exact Mass487.25
IUPAC Nameethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine
SMILESC=S1CC(c2cc(Nc3ccnc4nc(OC)cnc34)ccc2F)N=C(N)C1(C)C.CC.CN
InChIInChI=1S/C21H23FN6OS.C2H6.CH5N/c1-21(2)20(23)27-16(11-30(21)4)13-9-12(5-6-14(13)22)26-15-7-8-24-19-18(15)25-10-17(28-19)29-3;2*1-2/h5-10,16H,4,11H2,1-3H3,(H2,23,27)(H,24,26,28);1-2H3;2H2,1H3
InChIKeyVWQHVOFOJLVPGE-UHFFFAOYSA-N
XLogP4.41
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine with MolForge

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Related Compounds

(3R,6R)-5-amino-3-[5-fluoro-2-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]-4-pyridinyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-6-ol
CID 144972563
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
3-(5-amino-2-fluorophenyl)-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-5-amine;ethane;methoxymethane
CID 144606503
N-[3-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methylpyridine-2-carboxamide;methanamine
CID 144715703
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
cyclopropane;ethane;3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 144972562
(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
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
N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide
CID 144870304
3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-3-pyridinyl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine
CID 144972609
N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
CID 130282834
(1S,5S,6S)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90391030

Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine?
The IUPAC name of ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine (CID 145039245) is ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine.
What is the SMILES notation for ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine?
The canonical SMILES for ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine is C=S1CC(c2cc(Nc3ccnc4nc(OC)cnc34)ccc2F)N=C(N)C1(C)C.CC.CN.
What is the InChIKey of ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine?
The InChIKey is VWQHVOFOJLVPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6OS.C2H6.CH5N/c1-21(2)20(23)27-16(11-30(21)4)13-9-12(5-6-14(13)22)26-15-7-8-24-19-18(15)25-10-17(28-19)29-3;2*1-2/h5-10,16H,4,11H2,1-3H3,(H2,23,27)(H,24,26,28);1-2H3;2H2,1H3.
What are the key properties of ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine?
ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine has a molecular weight of 487.65 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-6,6-dimethyl-1-methylidene-2,3-dihydro-1,4-thiazin-5-amine;methanamine is sourced from PubChem (CID 145039245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).