N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₃₆H₃₆F₂N₁₂O₄ — CID 155058590

About N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155058590) has the molecular formula C₃₆H₃₆F₂N₁₂O₄ and a molecular weight of 738.76 g/mol. Its IUPAC name is N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155058590
• Molecular Formula: C₃₆H₃₆F₂N₁₂O₄
• Molecular Weight: 738.76 g/mol
• Exact Mass: 738.30
• IUPAC Name: N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(Nc2ccccc2OCC2CC2NC(=O)c2cnn3c(NC)cc(Nc4cc(F)cc(F)c4OC)nc23)nc2c(C(=O)NC3CC3)cnn12
• InChI: InChI=1S/C36H36F2N12O4/c1-39-30-13-28(47-33-21(15-41-49(30)33)35(51)43-20-8-9-20)44-24-6-4-5-7-27(24)54-17-18-10-25(18)46-36(52)22-16-42-50-31(40-2)14-29(48-34(22)50)45-26-12-19(37)11-23(38)32(26)53-3/h4-7,11-16,18,20,25,39-40H,8-10,17H2,1-3H3,(H,43,51)(H,44,47)(H,45,48)(H,46,52)
• InChIKey: WSFMGDCROXKUMH-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 185.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.76
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155058590) is N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2ccccc2OCC2CC2NC(=O)c2cnn3c(NC)cc(Nc4cc(F)cc(F)c4OC)nc23)nc2c(C(=O)NC3CC3)cnn12.

What is the InChIKey of N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WSFMGDCROXKUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N12O4/c1-39-30-13-28(47-33-21(15-41-49(30)33)35(51)43-20-8-9-20)44-24-6-4-5-7-27(24)54-17-18-10-25(18)46-36(52)22-16-42-50-31(40-2)14-29(48-34(22)50)45-26-12-19(37)11-23(38)32(26)53-3/h4-7,11-16,18,20,25,39-40H,8-10,17H2,1-3H3,(H,43,51)(H,44,47)(H,45,48)(H,46,52).

What are the key properties of N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 738.76 g/mol, XLogP of 4.72, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155058590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155058590 — identifiers, structure, computed properties (public domain)

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