2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

C27H29F2N7O3 — CID 68991643

About 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (PubChem CID 68991643) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• PubChem CID: 68991643
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(N(c3cc(F)cc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C27H29F2N7O3/c1-38-23-14-21-22(15-24(23)39-8-4-7-35-5-2-3-6-35)31-16-32-27(21)36(20-10-17(28)9-18(29)11-20)26-13-19(33-34-26)12-25(30)37/h9-11,13-16H,2-8,12H2,1H3,(H2,30,37)(H,33,34)
• InChIKey: SHCBEVPBOYTLCI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 122.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The IUPAC name of 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (CID 68991643) is 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is COc1cc2c(N(c3cc(F)cc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The InChIKey is SHCBEVPBOYTLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-38-23-14-21-22(15-24(23)39-8-4-7-35-5-2-3-6-35)31-16-32-27(21)36(20-10-17(28)9-18(29)11-20)26-13-19(33-34-26)12-25(30)37/h9-11,13-16H,2-8,12H2,1H3,(H2,30,37)(H,33,34).

What are the key properties of 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide has a molecular weight of 537.57 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 68991643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).