N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide

C32H34N6O3S — CID 89315200

About N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide

N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 89315200) has the molecular formula C32H34N6O3S and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
• PubChem CID: 89315200
• Molecular Formula: C32H34N6O3S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.24
• IUPAC Name: N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
• SMILES: C=C(CCN(C)C)C(=O)C1C=CC(c2cnn3ccc(Nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)nc23)=CC1
• InChI: InChI=1S/C32H34N6O3S/c1-22-5-15-28(16-6-22)42(40,41)36-27-13-11-26(12-14-27)34-30-18-20-38-32(35-30)29(21-33-38)24-7-9-25(10-8-24)31(39)23(2)17-19-37(3)4/h5-9,11-16,18,20-21,25,36H,2,10,17,19H2,1,3-4H3,(H,34,35)
• InChIKey: MYKBCYYXFKFUAS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 108.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide (CID 89315200) is N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide is C=C(CCN(C)C)C(=O)C1C=CC(c2cnn3ccc(Nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)nc23)=CC1.

What is the InChIKey of N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?

The InChIKey is MYKBCYYXFKFUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3S/c1-22-5-15-28(16-6-22)42(40,41)36-27-13-11-26(12-14-27)34-30-18-20-38-32(35-30)29(21-33-38)24-7-9-25(10-8-24)31(39)23(2)17-19-37(3)4/h5-9,11-16,18,20-21,25,36H,2,10,17,19H2,1,3-4H3,(H,34,35).

What are the key properties of N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?

N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 582.73 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[4-[4-(dimethylamino)-2-methylidenebutanoyl]cyclohexa-1,5-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 89315200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).