4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C22H25N7O2S — CID 171389912

About 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 171389912) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 171389912
• Molecular Formula: C22H25N7O2S
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.18
• IUPAC Name: 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCNC(=O)c1cc2c(N[C@H](c3ccc4nc(NC(C)=O)sc4c3)C(C)C)ncnc2[nH]1
• InChI: InChI=1S/C22H25N7O2S/c1-5-23-21(31)16-9-14-19(27-16)24-10-25-20(14)29-18(11(2)3)13-6-7-15-17(8-13)32-22(28-15)26-12(4)30/h6-11,18H,5H2,1-4H3,(H,23,31)(H,26,28,30)(H2,24,25,27,29)/t18-/m0/s1
• InChIKey: AZJTVWHOYVAUON-SFHVURJKSA-N
• XLogP: 4.08
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 171389912) is 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)c1cc2c(N[C@H](c3ccc4nc(NC(C)=O)sc4c3)C(C)C)ncnc2[nH]1.

What is the InChIKey of 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is AZJTVWHOYVAUON-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-5-23-21(31)16-9-14-19(27-16)24-10-25-20(14)29-18(11(2)3)13-6-7-15-17(8-13)32-22(28-15)26-12(4)30/h6-11,18H,5H2,1-4H3,(H,23,31)(H,26,28,30)(H2,24,25,27,29)/t18-/m0/s1.

What are the key properties of 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 451.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 171389912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).