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

C22H27N9OS — CID 135129164

About N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]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)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 135129164) has the molecular formula C22H27N9OS and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]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)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
• PubChem CID: 135129164
• Molecular Formula: C22H27N9OS
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.21
• IUPAC Name: N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(Nc2nc(Nc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1
• InChI: InChI=1S/C22H27N9OS/c1-13-10-19(33-29-13)27-22-26-18-8-9-31(17-11-23-30(3)12-17)20(18)21(28-22)25-16-6-4-15(5-7-16)24-14(2)32/h8-12,15-16H,4-7H2,1-3H3,(H,24,32)(H2,25,26,27,28)
• InChIKey: XSXGLYPCJFPITF-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]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)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 135129164) is N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]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)amino]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)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(Nc3cc(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)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?

The InChIKey is XSXGLYPCJFPITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9OS/c1-13-10-19(33-29-13)27-22-26-18-8-9-31(17-11-23-30(3)12-17)20(18)21(28-22)25-16-6-4-15(5-7-16)24-14(2)32/h8-12,15-16H,4-7H2,1-3H3,(H,24,32)(H2,25,26,27,28).

What are the key properties of N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]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)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 465.59 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 135129164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).