5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H46F2N12O8 — CID 167050333

About 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167050333) has the molecular formula C40H46F2N12O8 and a molecular weight of 860.88 g/mol. Its IUPAC name is 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167050333
• Molecular Formula: C40H46F2N12O8
• Molecular Weight: 860.88 g/mol
• Exact Mass: 860.35
• IUPAC Name: 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(Nc2cc(F)cc(F)c2OCCNc2cc(Nc3cccc4c3OCCO4)nc3c(C(=O)NCC(C)(C)CO)cnn23)nc2c(C(=O)NCC(C)(O)CO)cnn12
• InChI: InChI=1S/C40H46F2N12O8/c1-39(2,20-55)18-45-37(57)24-17-48-54-32(15-30(52-36(24)54)49-26-6-5-7-28-34(26)62-11-10-60-28)44-8-9-61-33-25(42)12-22(41)13-27(33)50-29-14-31(43-4)53-35(51-29)23(16-47-53)38(58)46-19-40(3,59)21-56/h5-7,12-17,43-44,55-56,59H,8-11,18-21H2,1-4H3,(H,45,57)(H,46,58)(H,49,52)(H,50,51)
• InChIKey: JELMCMSYRFXYSJ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 255.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.88
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167050333) is 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cc(F)cc(F)c2OCCNc2cc(Nc3cccc4c3OCCO4)nc3c(C(=O)NCC(C)(C)CO)cnn23)nc2c(C(=O)NCC(C)(O)CO)cnn12.

What is the InChIKey of 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JELMCMSYRFXYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N12O8/c1-39(2,20-55)18-45-37(57)24-17-48-54-32(15-30(52-36(24)54)49-26-6-5-7-28-34(26)62-11-10-60-28)44-8-9-61-33-25(42)12-22(41)13-27(33)50-29-14-31(43-4)53-35(51-29)23(16-47-53)38(58)46-19-40(3,59)21-56/h5-7,12-17,43-44,55-56,59H,8-11,18-21H2,1-4H3,(H,45,57)(H,46,58)(H,49,52)(H,50,51).

What are the key properties of 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 860.88 g/mol, XLogP of 3.06, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]-3,5-difluoroanilino]-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167050333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).