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

C28H39N7O2S — CID 162221613

About 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

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 (PubChem CID 162221613) has the molecular formula C28H39N7O2S and a molecular weight of 537.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162221613
• Molecular Formula: C28H39N7O2S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.29
• IUPAC Name: 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
• SMILES: CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(N(C)C4CCN(C)CC4)nc3)ncn2)c(OC)c1.S
• InChI: InChI=1S/C28H37N7O2.H2S/c1-19(23-8-6-20(28(36)29-2)14-25(23)37-5)16-30-26-15-24(32-18-33-26)21-7-9-27(31-17-21)35(4)22-10-12-34(3)13-11-22;/h6-9,14-15,17-19,22H,10-13,16H2,1-5H3,(H,29,36)(H,30,32,33);1H2/t19-;/m1./s1
• InChIKey: ZUEWDJMWTPNRQR-FSRHSHDFSA-N
• XLogP: 3.77
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(N(C)C4CCN(C)CC4)nc3)ncn2)c(OC)c1.S.

What is the InChIKey of 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?

The InChIKey is ZUEWDJMWTPNRQR-FSRHSHDFSA-N. The full InChI is InChI=1S/C28H37N7O2.H2S/c1-19(23-8-6-20(28(36)29-2)14-25(23)37-5)16-30-26-15-24(32-18-33-26)21-7-9-27(31-17-21)35(4)22-10-12-34(3)13-11-22;/h6-9,14-15,17-19,22H,10-13,16H2,1-5H3,(H,29,36)(H,30,32,33);1H2/t19-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 537.73 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 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-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane is sourced from PubChem (CID 162221613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).