N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C29H32N8S — CID 127024583

About N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 127024583) has the molecular formula C29H32N8S and a molecular weight of 524.70 g/mol. Its IUPAC name is N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 127024583
• Molecular Formula: C29H32N8S
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: Cc1nc(N[C@@H](C)c2cccc(-c3cnc(NCCCN(C)C)nc3)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C29H32N8S/c1-19(34-28-15-26(35-20(2)36-28)23-9-10-25-27(14-23)38-18-33-25)21-7-5-8-22(13-21)24-16-31-29(32-17-24)30-11-6-12-37(3)4/h5,7-10,13-19H,6,11-12H2,1-4H3,(H,30,31,32)(H,34,35,36)/t19-/m0/s1
• InChIKey: FOZPLWJTGDJVGH-IBGZPJMESA-N
• XLogP: 6.06
• TPSA: 91.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 127024583) is N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(NCCCN(C)C)nc3)c2)cc(-c2ccc3ncsc3c2)n1.

What is the InChIKey of N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is FOZPLWJTGDJVGH-IBGZPJMESA-N. The full InChI is InChI=1S/C29H32N8S/c1-19(34-28-15-26(35-20(2)36-28)23-9-10-25-27(14-23)38-18-33-25)21-7-5-8-22(13-21)24-16-31-29(32-17-24)30-11-6-12-37(3)4/h5,7-10,13-19H,6,11-12H2,1-4H3,(H,30,31,32)(H,34,35,36)/t19-/m0/s1.

What are the key properties of N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 524.70 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 127024583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).