4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide

C25H30N10OS — CID 59548412

About 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide

4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 59548412) has the molecular formula C25H30N10OS and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide
• PubChem CID: 59548412
• Molecular Formula: C25H30N10OS
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide
• SMILES: Cc1nc(N)nc(-c2cc(C(C)N3CCN(C(=O)N(C)C)CC3)cnc2Nc2ccc3scnc3c2)n1
• InChI: InChI=1S/C25H30N10OS/c1-15(34-7-9-35(10-8-34)25(36)33(3)4)17-11-19(23-29-16(2)30-24(26)32-23)22(27-13-17)31-18-5-6-21-20(12-18)28-14-37-21/h5-6,11-15H,7-10H2,1-4H3,(H,27,31)(H2,26,29,30,32)
• InChIKey: GHJKXCIYEIFGOO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 129.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide?

The IUPAC name of 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide (CID 59548412) is 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide is Cc1nc(N)nc(-c2cc(C(C)N3CCN(C(=O)N(C)C)CC3)cnc2Nc2ccc3scnc3c2)n1.

What is the InChIKey of 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide?

The InChIKey is GHJKXCIYEIFGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10OS/c1-15(34-7-9-35(10-8-34)25(36)33(3)4)17-11-19(23-29-16(2)30-24(26)32-23)22(27-13-17)31-18-5-6-21-20(12-18)28-14-37-21/h5-6,11-15H,7-10H2,1-4H3,(H,27,31)(H2,26,29,30,32).

What are the key properties of 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide?

4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 518.65 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 59548412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).