N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane

C23H30ClN7O2S — CID 158763190

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane (PubChem CID 158763190) has the molecular formula C23H30ClN7O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane
• PubChem CID: 158763190
• Molecular Formula: C23H30ClN7O2S
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.19
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane
• SMILES: Cc1cnc(NC2CCN(C)CC2)nc1-n1cnc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1.S
• InChI: InChI=1S/C23H28ClN7O2.H2S/c1-15-11-25-23(27-18-6-8-30(2)9-7-18)29-21(15)31-12-19(26-14-31)22(33)28-20(13-32)16-4-3-5-17(24)10-16;/h3-5,10-12,14,18,20,32H,6-9,13H2,1-2H3,(H,28,33)(H,25,27,29);1H2/t20-;/m1./s1
• InChIKey: IOXUCNHNDAHCEP-VEIFNGETSA-N
• XLogP: 2.71
• TPSA: 108.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane (CID 158763190) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane.

What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane is Cc1cnc(NC2CCN(C)CC2)nc1-n1cnc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1.S.

What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane?

The InChIKey is IOXUCNHNDAHCEP-VEIFNGETSA-N. The full InChI is InChI=1S/C23H28ClN7O2.H2S/c1-15-11-25-23(27-18-6-8-30(2)9-7-18)29-21(15)31-12-19(26-14-31)22(33)28-20(13-32)16-4-3-5-17(24)10-16;/h3-5,10-12,14,18,20,32H,6-9,13H2,1-2H3,(H,28,33)(H,25,27,29);1H2/t20-;/m1./s1.

What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane?

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane has a molecular weight of 504.06 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane is sourced from PubChem (CID 158763190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).