(3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine

C25H27FN7O3S- — CID 118561866

IUPAC(3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine
SMILESCC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)C[N+]([O-])([O-])[C@@](C)(C5CC5)C(N)S4)c3)nccc2n1
InChIInChI=1S/C25H27FN7O3S/c1-4-5-10-36-19-13-29-20-18(32-19)8-9-28-22(20)31-16-11-17(21(26)30-12-16)24(2)14-33(34,35)25(3,15-6-7-15)23(27)37-24/h8-9,11-13,15,23H,6-7,10,14,27H2,1-3H3,(H,28,31)/q-1/t23?,24-,25-/m0/s1
InChIKeyGKTYLMQTHVMTCR-DJHGOXGWSA-N
MW524.60 g/mol
LogP3.93
Rot. Bonds6

About (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine

(3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine (PubChem CID 118561866) has the molecular formula C25H27FN7O3S- and a molecular weight of 524.60 g/mol. Its IUPAC name is (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine.

Molecular Properties

Compound Name(3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine
PubChem CID118561866
Molecular FormulaC25H27FN7O3S-
Molecular Weight524.60 g/mol
Exact Mass524.19
IUPAC Name(3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine
SMILESCC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)C[N+]([O-])([O-])[C@@](C)(C5CC5)C(N)S4)c3)nccc2n1
InChIInChI=1S/C25H27FN7O3S/c1-4-5-10-36-19-13-29-20-18(32-19)8-9-28-22(20)31-16-11-17(21(26)30-12-16)24(2)14-33(34,35)25(3,15-6-7-15)23(27)37-24/h8-9,11-13,15,23H,6-7,10,14,27H2,1-3H3,(H,28,31)/q-1/t23?,24-,25-/m0/s1
InChIKeyGKTYLMQTHVMTCR-DJHGOXGWSA-N
XLogP3.93
TPSA144.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine?
The IUPAC name of (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine (CID 118561866) is (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine.
What is the SMILES notation for (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine?
The canonical SMILES for (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine is CC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)C[N+]([O-])([O-])[C@@](C)(C5CC5)C(N)S4)c3)nccc2n1.
What is the InChIKey of (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine?
The InChIKey is GKTYLMQTHVMTCR-DJHGOXGWSA-N. The full InChI is InChI=1S/C25H27FN7O3S/c1-4-5-10-36-19-13-29-20-18(32-19)8-9-28-22(20)31-16-11-17(21(26)30-12-16)24(2)14-33(34,35)25(3,15-6-7-15)23(27)37-24/h8-9,11-13,15,23H,6-7,10,14,27H2,1-3H3,(H,28,31)/q-1/t23?,24-,25-/m0/s1.
What are the key properties of (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine?
(3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine has a molecular weight of 524.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-3-cyclopropyl-3,6-dimethyl-4,4-dioxidothiomorpholin-4-ium-2-amine is sourced from PubChem (CID 118561866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).