(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

C21H21ClF2N6OS — CID 126488058

IUPAC(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
SMILESCOC[C@@]1(C)C[C@@](C)(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C21H21ClF2N6OS/c1-20(9-31-3)8-21(2,30-19(25)32-20)13-5-12(6-14(23)16(13)24)29-18-17-15(27-10-28-18)4-11(22)7-26-17/h4-7,10H,8-9H2,1-3H3,(H2,25,30)(H,27,28,29)/t20-,21+/m1/s1
InChIKeyIOQYGBNPNQUABU-RTWAWAEBSA-N
MW478.96 g/mol
LogP4.77
Rot. Bonds5

About (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

(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 (PubChem CID 126488058) has the molecular formula C21H21ClF2N6OS and a molecular weight of 478.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126488058
Molecular FormulaC21H21ClF2N6OS
Molecular Weight478.96 g/mol
Exact Mass478.12
IUPAC Name(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
SMILESCOC[C@@]1(C)C[C@@](C)(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C21H21ClF2N6OS/c1-20(9-31-3)8-21(2,30-19(25)32-20)13-5-12(6-14(23)16(13)24)29-18-17-15(27-10-28-18)4-11(22)7-26-17/h4-7,10H,8-9H2,1-3H3,(H2,25,30)(H,27,28,29)/t20-,21+/m1/s1
InChIKeyIOQYGBNPNQUABU-RTWAWAEBSA-N
XLogP4.77
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435030
(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435330
(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)-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
(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-[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
8-[3-[(4S,6R)-2-amino-6-(hydroxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 130435134
(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
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide
CID 126488665
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@]1(C)C[C@@](C)(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)N=C(N)S1.
What is the InChIKey of (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?
The InChIKey is IOQYGBNPNQUABU-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H21ClF2N6OS/c1-20(9-31-3)8-21(2,30-19(25)32-20)13-5-12(6-14(23)16(13)24)29-18-17-15(27-10-28-18)4-11(22)7-26-17/h4-7,10H,8-9H2,1-3H3,(H2,25,30)(H,27,28,29)/t20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.96 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126488058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).