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

C19H23N9OS — CID 135129206

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

N-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butanamide (PubChem CID 135129206) has the molecular formula C19H23N9OS and a molecular weight of 425.52 g/mol. Its IUPAC name is N-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butanamide.

Molecular Properties

• Compound Name: N-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butanamide
• PubChem CID: 135129206
• Molecular Formula: C19H23N9OS
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.17
• IUPAC Name: N-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butanamide
• SMILES: CNC(=O)CCCNc1nc(Nc2cc(C)ns2)nc2ccn(-c3cnn(C)c3)c12
• InChI: InChI=1S/C19H23N9OS/c1-12-9-16(30-26-12)24-19-23-14-6-8-28(13-10-22-27(3)11-13)17(14)18(25-19)21-7-4-5-15(29)20-2/h6,8-11H,4-5,7H2,1-3H3,(H,20,29)(H2,21,23,24,25)
• InChIKey: DBWUKLYSXGZOAM-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butanamide (CID 135129206) is N-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butanamide.

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

The canonical SMILES for N-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butanamide is CNC(=O)CCCNc1nc(Nc2cc(C)ns2)nc2ccn(-c3cnn(C)c3)c12.

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

The InChIKey is DBWUKLYSXGZOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9OS/c1-12-9-16(30-26-12)24-19-23-14-6-8-28(13-10-22-27(3)11-13)17(14)18(25-19)21-7-4-5-15(29)20-2/h6,8-11H,4-5,7H2,1-3H3,(H,20,29)(H2,21,23,24,25).

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

N-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butanamide has a molecular weight of 425.52 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butanamide is sourced from PubChem (CID 135129206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).