N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

C29H31F2N5O3S — CID 123247728

IUPACN-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCOc1nc(N2CC3CSC(NC(=O)c4ccccc4)=NC3(c3cc(OCC(C)C)ccc3F)C2)nc(C)c1F
InChIInChI=1S/C29H31F2N5O3S/c1-17(2)14-39-21-10-11-23(30)22(12-21)29-16-36(27-32-18(3)24(31)26(34-27)38-4)13-20(29)15-40-28(35-29)33-25(37)19-8-6-5-7-9-19/h5-12,17,20H,13-16H2,1-4H3,(H,33,35,37)
InChIKeyBWMDONAYWKQRSJ-UHFFFAOYSA-N
MW567.66 g/mol
LogP4.97
Rot. Bonds7

About N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 123247728) has the molecular formula C29H31F2N5O3S and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID123247728
Molecular FormulaC29H31F2N5O3S
Molecular Weight567.66 g/mol
Exact Mass567.21
IUPAC NameN-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCOc1nc(N2CC3CSC(NC(=O)c4ccccc4)=NC3(c3cc(OCC(C)C)ccc3F)C2)nc(C)c1F
InChIInChI=1S/C29H31F2N5O3S/c1-17(2)14-39-21-10-11-23(30)22(12-21)29-16-36(27-32-18(3)24(31)26(34-27)38-4)13-20(29)15-40-28(35-29)33-25(37)19-8-6-5-7-9-19/h5-12,17,20H,13-16H2,1-4H3,(H,33,35,37)
InChIKeyBWMDONAYWKQRSJ-UHFFFAOYSA-N
XLogP4.97
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

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Related Compounds

N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762234
N-[6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90121162
N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 88949631
(4aR,6R,8aS)-2-benzamido-8a-(5-bromo-2-fluorophenyl)-N-(1-oxopropan-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide
CID 86762658
N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 70259655
(4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
CID 90033796
(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
CID 90402006
N-[(4aR,6R,8aS)-8a-(5-bromo-2,4-difluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762640
N-[(4aR,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118543185
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 152739445
N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90211815
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 122502837

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (CID 123247728) is N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is COc1nc(N2CC3CSC(NC(=O)c4ccccc4)=NC3(c3cc(OCC(C)C)ccc3F)C2)nc(C)c1F.
What is the InChIKey of N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is BWMDONAYWKQRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3S/c1-17(2)14-39-21-10-11-23(30)22(12-21)29-16-36(27-32-18(3)24(31)26(34-27)38-4)13-20(29)15-40-28(35-29)33-25(37)19-8-6-5-7-9-19/h5-12,17,20H,13-16H2,1-4H3,(H,33,35,37).
What are the key properties of N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 567.66 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(2-methylpropoxy)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 123247728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).