7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H32N6O3 — CID 136970136

About 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136970136) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136970136
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1cc(-c2nn3c(c2C(N)=O)NCCC3c2ccccc2NC(=O)/C=C/CN(C)C)ccc1C
• InChI: InChI=1S/C27H32N6O3/c1-17-11-12-18(16-22(17)36-4)25-24(26(28)35)27-29-14-13-21(33(27)31-25)19-8-5-6-9-20(19)30-23(34)10-7-15-32(2)3/h5-12,16,21,29H,13-15H2,1-4H3,(H2,28,35)(H,30,34)/b10-7+
• InChIKey: AVXUKAZWHIXVLJ-JXMROGBWSA-N
• XLogP: 3.43
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136970136) is 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cc(-c2nn3c(c2C(N)=O)NCCC3c2ccccc2NC(=O)/C=C/CN(C)C)ccc1C.

What is the InChIKey of 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AVXUKAZWHIXVLJ-JXMROGBWSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-17-11-12-18(16-22(17)36-4)25-24(26(28)35)27-29-14-13-21(33(27)31-25)19-8-5-6-9-20(19)30-23(34)10-7-15-32(2)3/h5-12,16,21,29H,13-15H2,1-4H3,(H2,28,35)(H,30,34)/b10-7+.

What are the key properties of 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136970136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).