[(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

C21H22F2N6O2S — CID 145015853

IUPAC[(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
SMILESCOc1cnc2c(Nc3cc(F)c(F)c(C4N=C(N)S[C@](C)(CO)[C@H]4C)c3)ncnc2c1
InChIInChI=1S/C21H22F2N6O2S/c1-10-17(29-20(24)32-21(10,2)8-30)13-4-11(5-14(22)16(13)23)28-19-18-15(26-9-27-19)6-12(31-3)7-25-18/h4-7,9-10,17,30H,8H2,1-3H3,(H2,24,29)(H,26,27,28)/t10-,17?,21+/m0/s1
InChIKeyPIOFMGUTQUMPBY-QZCAMIJHSA-N
MW460.51 g/mol
LogP3.54
Rot. Bonds5

About [(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

[(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 (PubChem CID 145015853) has the molecular formula C21H22F2N6O2S and a molecular weight of 460.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145015853
Molecular FormulaC21H22F2N6O2S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Name[(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
SMILESCOc1cnc2c(Nc3cc(F)c(F)c(C4N=C(N)S[C@](C)(CO)[C@H]4C)c3)ncnc2c1
InChIInChI=1S/C21H22F2N6O2S/c1-10-17(29-20(24)32-21(10,2)8-30)13-4-11(5-14(22)16(13)23)28-19-18-15(26-9-27-19)6-12(31-3)7-25-18/h4-7,9-10,17,30H,8H2,1-3H3,(H2,24,29)(H,26,27,28)/t10-,17?,21+/m0/s1
InChIKeyPIOFMGUTQUMPBY-QZCAMIJHSA-N
XLogP3.54
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5S)-3-amino-5-[2,3-difluoro-5-[(5-fluoro-3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 126488434
(4S,5S)-4-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 118885031
(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
(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
(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
(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
8-[3-[(4S,5S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118884794
(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)-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
(5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435069
(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)-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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cnc2c(Nc3cc(F)c(F)c(C4N=C(N)S[C@](C)(CO)[C@H]4C)c3)ncnc2c1.
What is the InChIKey of [(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?
The InChIKey is PIOFMGUTQUMPBY-QZCAMIJHSA-N. The full InChI is InChI=1S/C21H22F2N6O2S/c1-10-17(29-20(24)32-21(10,2)8-30)13-4-11(5-14(22)16(13)23)28-19-18-15(26-9-27-19)6-12(31-3)7-25-18/h4-7,9-10,17,30H,8H2,1-3H3,(H2,24,29)(H,26,27,28)/t10-,17?,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 460.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145015853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).