N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

C26H31N7O2S — CID 160747089

About N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 160747089) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 160747089
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(COC(C)C)nc4)ncn3)cccc12.S
• InChI: InChI=1S/C26H29N7O2.H2S/c1-16(2)35-14-24-30-12-18(13-31-24)22-10-23(33-15-32-22)29-11-17(3)19-6-5-7-20-21(26(34)27-4)8-9-28-25(19)20;/h5-10,12-13,15-17H,11,14H2,1-4H3,(H,27,34)(H,29,32,33);1H2/t17-;/m1./s1
• InChIKey: RWIDHDKSNKPUQF-UNTBIKODSA-N
• XLogP: 4.09
• TPSA: 114.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The IUPAC name of N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 160747089) is N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

What is the SMILES notation for N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The canonical SMILES for N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(COC(C)C)nc4)ncn3)cccc12.S.

What is the InChIKey of N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The InChIKey is RWIDHDKSNKPUQF-UNTBIKODSA-N. The full InChI is InChI=1S/C26H29N7O2.H2S/c1-16(2)35-14-24-30-12-18(13-31-24)22-10-23(33-15-32-22)29-11-17(3)19-6-5-7-20-21(26(34)27-4)8-9-28-25(19)20;/h5-10,12-13,15-17H,11,14H2,1-4H3,(H,27,34)(H,29,32,33);1H2/t17-;/m1./s1.

What are the key properties of N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 505.65 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 160747089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).