N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide

C26H26N6O3S — CID 143598039

About N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide

N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 143598039) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
• PubChem CID: 143598039
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
• SMILES: [H]/N=C(/CC(=O)c1ccc(-c2cnn3ccc(Nc4ccc(C)c(NS(C)(=O)=O)c4)nc23)cc1)C1CC1
• InChI: InChI=1S/C26H26N6O3S/c1-16-3-10-20(13-23(16)31-36(2,34)35)29-25-11-12-32-26(30-25)21(15-28-32)17-4-8-19(9-5-17)24(33)14-22(27)18-6-7-18/h3-5,8-13,15,18,27,31H,6-7,14H2,1-2H3,(H,29,30)/b27-22-
• InChIKey: XOYDRBPWLPHXHZ-QYQHSDTDSA-N
• XLogP: 4.82
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide (CID 143598039) is N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide is [H]/N=C(/CC(=O)c1ccc(-c2cnn3ccc(Nc4ccc(C)c(NS(C)(=O)=O)c4)nc23)cc1)C1CC1.

What is the InChIKey of N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide?

The InChIKey is XOYDRBPWLPHXHZ-QYQHSDTDSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-16-3-10-20(13-23(16)31-36(2,34)35)29-25-11-12-32-26(30-25)21(15-28-32)17-4-8-19(9-5-17)24(33)14-22(27)18-6-7-18/h3-5,8-13,15,18,27,31H,6-7,14H2,1-2H3,(H,29,30)/b27-22-.

What are the key properties of N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide?

N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 502.60 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-[4-(3-cyclopropyl-3-iminopropanoyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 143598039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).