3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane

C24H27N5O4S — CID 160635124

IUPAC3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
SMILESCNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc4c(c3)OCC(=O)N4)ncn2)c(OC)c1.S
InChIInChI=1S/C24H25N5O4.H2S/c1-14(17-6-4-16(24(31)25-2)9-20(17)32-3)11-26-22-10-19(27-13-28-22)15-5-7-18-21(8-15)33-12-23(30)29-18;/h4-10,13-14H,11-12H2,1-3H3,(H,25,31)(H,29,30)(H,26,27,28);1H2/t14-;/m1./s1
InChIKeyRILBAYAASOMSRR-PFEQFJNWSA-N
MW481.58 g/mol
LogP3.17
Rot. Bonds7

About 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane

3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane (PubChem CID 160635124) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
PubChem CID160635124
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
SMILESCNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc4c(c3)OCC(=O)N4)ncn2)c(OC)c1.S
InChIInChI=1S/C24H25N5O4.H2S/c1-14(17-6-4-16(24(31)25-2)9-20(17)32-3)11-26-22-10-19(27-13-28-22)15-5-7-18-21(8-15)33-12-23(30)29-18;/h4-10,13-14H,11-12H2,1-3H3,(H,25,31)(H,29,30)(H,26,27,28);1H2/t14-;/m1./s1
InChIKeyRILBAYAASOMSRR-PFEQFJNWSA-N
XLogP3.17
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane
CID 158374301
3-methoxy-4-[(2S)-1-[[6-[6-[[(2S)-1-methoxypropan-2-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylbenzamide;sulfane
CID 157431990
4-[(2S)-1-[[6-[6-(dimethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 118982548
4-[(2S)-1-[[6-[6-[ethyl(methyl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 118982553
3-methoxy-N-methyl-4-[1-[[6-[6-(oxetan-3-yloxy)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]benzamide
CID 73214082
4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 134289095
3-methoxy-N-methyl-4-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
CID 158126980
3-methoxy-N-methyl-4-[1-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide
CID 123346436
3-methoxy-N-methyl-4-[(2S)-1-[[6-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
CID 162221613
3-methoxy-N-methyl-4-[(2R)-3-methyl-4-[[6-[6-(1H-1,2,4-triazol-5-ylamino)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]benzamide
CID 134288997
4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 144832100
3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
CID 160790841

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane?
The IUPAC name of 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane (CID 160635124) is 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane.
What is the SMILES notation for 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane?
The canonical SMILES for 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane is CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc4c(c3)OCC(=O)N4)ncn2)c(OC)c1.S.
What is the InChIKey of 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane?
The InChIKey is RILBAYAASOMSRR-PFEQFJNWSA-N. The full InChI is InChI=1S/C24H25N5O4.H2S/c1-14(17-6-4-16(24(31)25-2)9-20(17)32-3)11-26-22-10-19(27-13-28-22)15-5-7-18-21(8-15)33-12-23(30)29-18;/h4-10,13-14H,11-12H2,1-3H3,(H,25,31)(H,29,30)(H,26,27,28);1H2/t14-;/m1./s1.
What are the key properties of 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane?
3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane has a molecular weight of 481.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane is sourced from PubChem (CID 160635124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).