(4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide

C23H21F2N7O2S — CID 126488504

IUPAC(4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@](C)(C(N)=O)SC(N)=N4)c3)ncnc2c1
InChIInChI=1S/C23H21F2N7O2S/c1-4-5-34-13-8-16-18(28-9-13)19(30-11-29-16)31-12-6-14(17(25)15(24)7-12)22(2)10-23(3,20(26)33)35-21(27)32-22/h1,6-9,11H,5,10H2,2-3H3,(H2,26,33)(H2,27,32)(H,29,30,31)/t22-,23+/m0/s1
InChIKeyPZJUYJHOIKPNKB-XZOQPEGZSA-N
MW497.53 g/mol
LogP2.97
Rot. Bonds6

About (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide

(4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide (PubChem CID 126488504) has the molecular formula C23H21F2N7O2S and a molecular weight of 497.53 g/mol. Its IUPAC name is (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide.

Molecular Properties

Compound Name(4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide
PubChem CID126488504
Molecular FormulaC23H21F2N7O2S
Molecular Weight497.53 g/mol
Exact Mass497.14
IUPAC Name(4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@](C)(C(N)=O)SC(N)=N4)c3)ncnc2c1
InChIInChI=1S/C23H21F2N7O2S/c1-4-5-34-13-8-16-18(28-9-13)19(30-11-29-16)31-12-6-14(17(25)15(24)7-12)22(2)10-23(3,20(26)33)35-21(27)32-22/h1,6-9,11H,5,10H2,2-3H3,(H2,26,33)(H2,27,32)(H,29,30,31)/t22-,23+/m0/s1
InChIKeyPZJUYJHOIKPNKB-XZOQPEGZSA-N
XLogP2.97
TPSA141.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
CID 126487659
(4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
CID 126488594
(1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866171
(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 126487722
(4S,6R)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 126488058
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488613
[(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
CID 160961390
(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
(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
(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435302
(1S,5R,6S)-5-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866079
(4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
CID 130434939

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide?
The IUPAC name of (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide (CID 126488504) is (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide.
What is the SMILES notation for (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide?
The canonical SMILES for (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide is C#CCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@](C)(C(N)=O)SC(N)=N4)c3)ncnc2c1.
What is the InChIKey of (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide?
The InChIKey is PZJUYJHOIKPNKB-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H21F2N7O2S/c1-4-5-34-13-8-16-18(28-9-13)19(30-11-29-16)31-12-6-14(17(25)15(24)7-12)22(2)10-23(3,20(26)33)35-21(27)32-22/h1,6-9,11H,5,10H2,2-3H3,(H2,26,33)(H2,27,32)(H,29,30,31)/t22-,23+/m0/s1.
What are the key properties of (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide?
(4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide is sourced from PubChem (CID 126488504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).