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

C22H20F2N6OS — CID 145015677

IUPAC(5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c(C4N=C(N)SC(C)[C@H]4C)c3)nccc2n1
InChIInChI=1S/C22H20F2N6OS/c1-4-7-31-17-10-27-20-16(29-17)5-6-26-21(20)28-13-8-14(18(24)15(23)9-13)19-11(2)12(3)32-22(25)30-19/h1,5-6,8-12,19H,7H2,2-3H3,(H2,25,30)(H,26,28)/t11-,12?,19?/m1/s1
InChIKeyVOPRRCPHDUBOOJ-KMXRQWDNSA-N
MW454.51 g/mol
LogP4.19
Rot. Bonds5

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

(5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine (PubChem CID 145015677) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is (5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
PubChem CID145015677
Molecular FormulaC22H20F2N6OS
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name(5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c(C4N=C(N)SC(C)[C@H]4C)c3)nccc2n1
InChIInChI=1S/C22H20F2N6OS/c1-4-7-31-17-10-27-20-16(29-17)5-6-26-21(20)28-13-8-14(18(24)15(23)9-13)19-11(2)12(3)32-22(25)30-19/h1,5-6,8-12,19H,7H2,2-3H3,(H2,25,30)(H,26,28)/t11-,12?,19?/m1/s1
InChIKeyVOPRRCPHDUBOOJ-KMXRQWDNSA-N
XLogP4.19
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866577
(1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866236
(1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol
CID 126488160
(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide
CID 145015661
(1S)-1-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-2,2,2-trifluoroethanol
CID 118866368
(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866568
[(5S,6S)-2-amino-4-[2,3-difluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5,6-dimethyl-4,5-dihydro-1,3-thiazin-6-yl]methanol
CID 145015853
(E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 126488179
(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 118865837
(6S)-4-(5-amino-2-fluoro-3-methylphenyl)-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 145015682
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
The IUPAC name of (5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine (CID 145015677) is (5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine.
What is the SMILES notation for (5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
The canonical SMILES for (5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine is C#CCOc1cnc2c(Nc3cc(F)c(F)c(C4N=C(N)SC(C)[C@H]4C)c3)nccc2n1.
What is the InChIKey of (5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
The InChIKey is VOPRRCPHDUBOOJ-KMXRQWDNSA-N. The full InChI is InChI=1S/C22H20F2N6OS/c1-4-7-31-17-10-27-20-16(29-17)5-6-26-21(20)28-13-8-14(18(24)15(23)9-13)19-11(2)12(3)32-22(25)30-19/h1,5-6,8-12,19H,7H2,2-3H3,(H2,25,30)(H,26,28)/t11-,12?,19?/m1/s1.
What are the key properties of (5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
(5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine has a molecular weight of 454.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine is sourced from PubChem (CID 145015677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).