N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide

C24H19N7OS — CID 122317189

About N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide

N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 122317189) has the molecular formula C24H19N7OS and a molecular weight of 453.53 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 122317189
• Molecular Formula: C24H19N7OS
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.14
• IUPAC Name: N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
• SMILES: Cc1nc(Nc2ccc(NC(=O)c3nc4ccccc4s3)cc2)cc(Nc2ccccn2)n1
• InChI: InChI=1S/C24H19N7OS/c1-15-26-21(14-22(27-15)31-20-8-4-5-13-25-20)28-16-9-11-17(12-10-16)29-23(32)24-30-18-6-2-3-7-19(18)33-24/h2-14H,1H3,(H,29,32)(H2,25,26,27,28,31)
• InChIKey: RYCHQHTWFJWETA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 104.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide (CID 122317189) is N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide is Cc1nc(Nc2ccc(NC(=O)c3nc4ccccc4s3)cc2)cc(Nc2ccccn2)n1.

What is the InChIKey of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is RYCHQHTWFJWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7OS/c1-15-26-21(14-22(27-15)31-20-8-4-5-13-25-20)28-16-9-11-17(12-10-16)29-23(32)24-30-18-6-2-3-7-19(18)33-24/h2-14H,1H3,(H,29,32)(H2,25,26,27,28,31).

What are the key properties of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide?

N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 122317189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).