(4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine

C24H24F2N6O3S2 — CID 130435304

IUPAC(4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@](C)(S(C)(=O)=O)[C@H]4C)c3)nccc2n1
InChIInChI=1S/C24H24F2N6O3S2/c1-6-9-35-18-12-29-20-17(31-18)7-8-28-21(20)30-14-10-15(19(26)16(25)11-14)23(3)13(2)24(4,37(5,33)34)36-22(27)32-23/h1,7-8,10-13H,9H2,2-5H3,(H2,27,32)(H,28,30)/t13-,23-,24+/m0/s1
InChIKeyBLCUALHLKSVPLR-XKWDIYCSSA-N
MW546.63 g/mol
LogP3.73
Rot. Bonds6

About (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine

(4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine (PubChem CID 130435304) has the molecular formula C24H24F2N6O3S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
PubChem CID130435304
Molecular FormulaC24H24F2N6O3S2
Molecular Weight546.63 g/mol
Exact Mass546.13
IUPAC Name(4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@](C)(S(C)(=O)=O)[C@H]4C)c3)nccc2n1
InChIInChI=1S/C24H24F2N6O3S2/c1-6-9-35-18-12-29-20-17(31-18)7-8-28-21(20)30-14-10-15(19(26)16(25)11-14)23(3)13(2)24(4,37(5,33)34)36-22(27)32-23/h1,7-8,10-13H,9H2,2-5H3,(H2,27,32)(H,28,30)/t13-,23-,24+/m0/s1
InChIKeyBLCUALHLKSVPLR-XKWDIYCSSA-N
XLogP3.73
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine?
The IUPAC name of (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine (CID 130435304) is (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine?
The canonical SMILES for (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine is C#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@](C)(S(C)(=O)=O)[C@H]4C)c3)nccc2n1.
What is the InChIKey of (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine?
The InChIKey is BLCUALHLKSVPLR-XKWDIYCSSA-N. The full InChI is InChI=1S/C24H24F2N6O3S2/c1-6-9-35-18-12-29-20-17(31-18)7-8-28-21(20)30-14-10-15(19(26)16(25)11-14)23(3)13(2)24(4,37(5,33)34)36-22(27)32-23/h1,7-8,10-13H,9H2,2-5H3,(H2,27,32)(H,28,30)/t13-,23-,24+/m0/s1.
What are the key properties of (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine?
(4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine has a molecular weight of 546.63 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 130435304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).