N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

C28H33N5O2S — CID 159236104

About N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 159236104) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 159236104
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(OC(C)(C)C)cc4)ncn3)cccc12.S
• InChI: InChI=1S/C28H31N5O2.H2S/c1-18(21-7-6-8-22-23(27(34)29-5)13-14-30-26(21)22)16-31-25-15-24(32-17-33-25)19-9-11-20(12-10-19)35-28(2,3)4;/h6-15,17-18H,16H2,1-5H3,(H,29,34)(H,31,32,33);1H2/t18-;/m1./s1
• InChIKey: KTMJXTGPXVOHBS-GMUIIQOCSA-N
• XLogP: 5.56
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 159236104) is N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

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

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

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

The InChIKey is KTMJXTGPXVOHBS-GMUIIQOCSA-N. The full InChI is InChI=1S/C28H31N5O2.H2S/c1-18(21-7-6-8-22-23(27(34)29-5)13-14-30-26(21)22)16-31-25-15-24(32-17-33-25)19-9-11-20(12-10-19)35-28(2,3)4;/h6-15,17-18H,16H2,1-5H3,(H,29,34)(H,31,32,33);1H2/t18-;/m1./s1.

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

N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 503.67 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 159236104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).