N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

C23H28N8OS — CID 158020182

About N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 158020182) has the molecular formula C23H28N8OS and a molecular weight of 464.60 g/mol. Its IUPAC name is N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
• PubChem CID: 158020182
• Molecular Formula: C23H28N8OS
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.21
• IUPAC Name: N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1
• InChI: InChI=1S/C23H28N8OS/c1-14-10-19(33-29-14)11-21-27-20-8-9-31(18-12-24-30(3)13-18)22(20)23(28-21)26-17-6-4-16(5-7-17)25-15(2)32/h8-10,12-13,16-17H,4-7,11H2,1-3H3,(H,25,32)(H,26,27,28)
• InChIKey: ZOBYTMBLCITZLV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?

The IUPAC name of N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 158020182) is N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.

What is the SMILES notation for N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?

The canonical SMILES for N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1.

What is the InChIKey of N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?

The InChIKey is ZOBYTMBLCITZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8OS/c1-14-10-19(33-29-14)11-21-27-20-8-9-31(18-12-24-30(3)13-18)22(20)23(28-21)26-17-6-4-16(5-7-17)25-15(2)32/h8-10,12-13,16-17H,4-7,11H2,1-3H3,(H,25,32)(H,26,27,28).

What are the key properties of N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?

N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 464.60 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 158020182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).