N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

C29H36N8OS — CID 158911436

About N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 158911436) has the molecular formula C29H36N8OS and a molecular weight of 544.73 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 158911436
• Molecular Formula: C29H36N8OS
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.27
• IUPAC Name: N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(NC5CCN(C)CC5)nc4)ncn3)cccc12.S
• InChI: InChI=1S/C29H34N8O.H2S/c1-19(22-5-4-6-23-24(29(38)30-2)9-12-31-28(22)23)16-32-27-15-25(34-18-35-27)20-7-8-26(33-17-20)36-21-10-13-37(3)14-11-21;/h4-9,12,15,17-19,21H,10-11,13-14,16H2,1-3H3,(H,30,38)(H,33,36)(H,32,34,35);1H2/t19-;/m1./s1
• InChIKey: JGRWPRJJOZBIMY-FSRHSHDFSA-N
• XLogP: 4.28
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The IUPAC name of N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 158911436) is N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

What is the SMILES notation for N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The canonical SMILES for N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(NC5CCN(C)CC5)nc4)ncn3)cccc12.S.

What is the InChIKey of N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The InChIKey is JGRWPRJJOZBIMY-FSRHSHDFSA-N. The full InChI is InChI=1S/C29H34N8O.H2S/c1-19(22-5-4-6-23-24(29(38)30-2)9-12-31-28(22)23)16-32-27-15-25(34-18-35-27)20-7-8-26(33-17-20)36-21-10-13-37(3)14-11-21;/h4-9,12,15,17-19,21H,10-11,13-14,16H2,1-3H3,(H,30,38)(H,33,36)(H,32,34,35);1H2/t19-;/m1./s1.

What are the key properties of N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 544.73 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 158911436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).