8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

C28H30N6OS — CID 160890698

About 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 160890698) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• PubChem CID: 160890698
• Molecular Formula: C28H30N6OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(C)(C)C#N)cc4)ncn3)cccc12.S
• InChI: InChI=1S/C28H28N6O.H2S/c1-18(21-6-5-7-22-23(27(35)30-4)12-13-31-26(21)22)15-32-25-14-24(33-17-34-25)19-8-10-20(11-9-19)28(2,3)16-29;/h5-14,17-18H,15H2,1-4H3,(H,30,35)(H,32,33,34);1H2/t18-;/m1./s1
• InChIKey: SOFQBZZMMWNWSZ-GMUIIQOCSA-N
• XLogP: 5.18
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

The IUPAC name of 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (CID 160890698) is 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

What is the SMILES notation for 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

The canonical SMILES for 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(C)(C)C#N)cc4)ncn3)cccc12.S.

What is the InChIKey of 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

The InChIKey is SOFQBZZMMWNWSZ-GMUIIQOCSA-N. The full InChI is InChI=1S/C28H28N6O.H2S/c1-18(21-6-5-7-22-23(27(35)30-4)12-13-31-26(21)22)15-32-25-14-24(33-17-34-25)19-8-10-20(11-9-19)28(2,3)16-29;/h5-14,17-18H,15H2,1-4H3,(H,30,35)(H,32,33,34);1H2/t18-;/m1./s1.

What are the key properties of 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 498.66 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 160890698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).