4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane

C34H43N7O5S — CID 163969408

About 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane

4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane (PubChem CID 163969408) has the molecular formula C34H43N7O5S and a molecular weight of 661.83 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane
• PubChem CID: 163969408
• Molecular Formula: C34H43N7O5S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.30
• IUPAC Name: 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane
• SMILES: COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)CN3CCOCC3=O)c2)cn1.S
• InChI: InChI=1S/C34H41N7O5.H2S/c1-24(22-41-13-16-45-23-33(41)42)46-31-17-25(3-4-26(31)19-35)27-20-36-34(37-21-27)38-30-6-5-29(18-32(30)43-2)39-9-7-28(8-10-39)40-11-14-44-15-12-40;/h3-6,17-18,20-21,24,28H,7-16,22-23H2,1-2H3,(H,36,37,38);1H2/t24-;/m0./s1
• InChIKey: SOQXIGPLKOKFGJ-JIDHJSLPSA-N
• XLogP: 3.81
• TPSA: 125.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane?

The IUPAC name of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane (CID 163969408) is 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane.

What is the SMILES notation for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane?

The canonical SMILES for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)CN3CCOCC3=O)c2)cn1.S.

What is the InChIKey of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane?

The InChIKey is SOQXIGPLKOKFGJ-JIDHJSLPSA-N. The full InChI is InChI=1S/C34H41N7O5.H2S/c1-24(22-41-13-16-45-23-33(41)42)46-31-17-25(3-4-26(31)19-35)27-20-36-34(37-21-27)38-30-6-5-29(18-32(30)43-2)39-9-7-28(8-10-39)40-11-14-44-15-12-40;/h3-6,17-18,20-21,24,28H,7-16,22-23H2,1-2H3,(H,36,37,38);1H2/t24-;/m0./s1.

What are the key properties of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane?

4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane has a molecular weight of 661.83 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane is sourced from PubChem (CID 163969408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).