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

C25H34N6O3S — CID 157431990

IUPAC3-methoxy-4-[(2S)-1-[[6-[6-[[(2S)-1-methoxypropan-2-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylbenzamide;sulfane
SMILESCNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(N[C@@H](C)COC)nc3)ncn2)c(OC)c1.S
InChIInChI=1S/C25H32N6O3.H2S/c1-16(20-8-6-18(25(32)26-3)10-22(20)34-5)12-27-24-11-21(29-15-30-24)19-7-9-23(28-13-19)31-17(2)14-33-4;/h6-11,13,15-17H,12,14H2,1-5H3,(H,26,32)(H,28,31)(H,27,29,30);1H2/t16-,17+;/m1./s1
InChIKeyBQQMMWIBOKYVOV-PPPUBMIESA-N
MW498.65 g/mol
LogP3.68
Rot. Bonds11

About 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

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 (PubChem CID 157431990) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methoxy-4-[(2S)-1-[[6-[6-[[(2S)-1-methoxypropan-2-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylbenzamide;sulfane
PubChem CID157431990
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Name3-methoxy-4-[(2S)-1-[[6-[6-[[(2S)-1-methoxypropan-2-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylbenzamide;sulfane
SMILESCNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(N[C@@H](C)COC)nc3)ncn2)c(OC)c1.S
InChIInChI=1S/C25H32N6O3.H2S/c1-16(20-8-6-18(25(32)26-3)10-22(20)34-5)12-27-24-11-21(29-15-30-24)19-7-9-23(28-13-19)31-17(2)14-33-4;/h6-11,13,15-17H,12,14H2,1-5H3,(H,26,32)(H,28,31)(H,27,29,30);1H2/t16-,17+;/m1./s1
InChIKeyBQQMMWIBOKYVOV-PPPUBMIESA-N
XLogP3.68
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane
CID 158374301
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
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-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide
CID 123346436
3-methoxy-N-methyl-4-[1-[[6-[6-(oxetan-3-yloxy)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]benzamide
CID 73214082
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
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
4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 144832100
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-[(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
2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol
CID 123881772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(N[C@@H](C)COC)nc3)ncn2)c(OC)c1.S.
What is the InChIKey of 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?
The InChIKey is BQQMMWIBOKYVOV-PPPUBMIESA-N. The full InChI is InChI=1S/C25H32N6O3.H2S/c1-16(20-8-6-18(25(32)26-3)10-22(20)34-5)12-27-24-11-21(29-15-30-24)19-7-9-23(28-13-19)31-17(2)14-33-4;/h6-11,13,15-17H,12,14H2,1-5H3,(H,26,32)(H,28,31)(H,27,29,30);1H2/t16-,17+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 498.65 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157431990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).