N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane

C24H24ClN7O3S — CID 159111996

About N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane (PubChem CID 159111996) has the molecular formula C24H24ClN7O3S and a molecular weight of 526.02 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane
• PubChem CID: 159111996
• Molecular Formula: C24H24ClN7O3S
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.13
• IUPAC Name: N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane
• SMILES: Cc1cnc(Nc2ccc3c(c2)OCO3)nc1-n1cnc(C(=O)N[C@H](CN)c2cccc(Cl)c2)c1.S
• InChI: InChI=1S/C24H22ClN7O3.H2S/c1-14-10-27-24(29-17-5-6-20-21(8-17)35-13-34-20)31-22(14)32-11-19(28-12-32)23(33)30-18(9-26)15-3-2-4-16(25)7-15;/h2-8,10-12,18H,9,13,26H2,1H3,(H,30,33)(H,27,29,31);1H2/t18-;/m1./s1
• InChIKey: KEPPZAGKAHCDCY-GMUIIQOCSA-N
• XLogP: 3.64
• TPSA: 129.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane?

The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane (CID 159111996) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane.

What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane?

The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane is Cc1cnc(Nc2ccc3c(c2)OCO3)nc1-n1cnc(C(=O)N[C@H](CN)c2cccc(Cl)c2)c1.S.

What is the InChIKey of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane?

The InChIKey is KEPPZAGKAHCDCY-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H22ClN7O3.H2S/c1-14-10-27-24(29-17-5-6-20-21(8-17)35-13-34-20)31-22(14)32-11-19(28-12-32)23(33)30-18(9-26)15-3-2-4-16(25)7-15;/h2-8,10-12,18H,9,13,26H2,1H3,(H,30,33)(H,27,29,31);1H2/t18-;/m1./s1.

What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane?

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane has a molecular weight of 526.02 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane is sourced from PubChem (CID 159111996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).