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

C27H37N7O2S — CID 158126980

About 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

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 (PubChem CID 158126980) has the molecular formula C27H37N7O2S and a molecular weight of 523.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158126980
• Molecular Formula: C27H37N7O2S
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.27
• IUPAC Name: 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
• SMILES: CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(NC4CCN(C)CC4)nc3)ncn2)c(OC)c1.S
• InChI: InChI=1S/C27H35N7O2.H2S/c1-18(22-7-5-19(27(35)28-2)13-24(22)36-4)15-29-26-14-23(31-17-32-26)20-6-8-25(30-16-20)33-21-9-11-34(3)12-10-21;/h5-8,13-14,16-18,21H,9-12,15H2,1-4H3,(H,28,35)(H,30,33)(H,29,31,32);1H2/t18-;/m1./s1
• InChIKey: FSHLMPUHQBAQAY-GMUIIQOCSA-N
• XLogP: 3.74
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(NC4CCN(C)CC4)nc3)ncn2)c(OC)c1.S.

What is the InChIKey of 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?

The InChIKey is FSHLMPUHQBAQAY-GMUIIQOCSA-N. The full InChI is InChI=1S/C27H35N7O2.H2S/c1-18(22-7-5-19(27(35)28-2)13-24(22)36-4)15-29-26-14-23(31-17-32-26)20-6-8-25(30-16-20)33-21-9-11-34(3)12-10-21;/h5-8,13-14,16-18,21H,9-12,15H2,1-4H3,(H,28,35)(H,30,33)(H,29,31,32);1H2/t18-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 523.71 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158126980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).