2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

C27H29F2N7O4 — CID 68991025

About 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (PubChem CID 68991025) has the molecular formula C27H29F2N7O4 and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• PubChem CID: 68991025
• Molecular Formula: C27H29F2N7O4
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(N(c3cc(F)cc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CC[C@H](O)C1
• InChI: InChI=1S/C27H29F2N7O4/c1-39-23-12-21-22(13-24(23)40-6-2-4-35-5-3-20(37)14-35)31-15-32-27(21)36(19-8-16(28)7-17(29)9-19)26-11-18(33-34-26)10-25(30)38/h7-9,11-13,15,20,37H,2-6,10,14H2,1H3,(H2,30,38)(H,33,34)/t20-/m0/s1
• InChIKey: KSTRBKXPJMUURS-FQEVSTJZSA-N
• XLogP: 2.97
• TPSA: 142.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The IUPAC name of 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (CID 68991025) is 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is COc1cc2c(N(c3cc(F)cc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CC[C@H](O)C1.

What is the InChIKey of 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The InChIKey is KSTRBKXPJMUURS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29F2N7O4/c1-39-23-12-21-22(13-24(23)40-6-2-4-35-5-3-20(37)14-35)31-15-32-27(21)36(19-8-16(28)7-17(29)9-19)26-11-18(33-34-26)10-25(30)38/h7-9,11-13,15,20,37H,2-6,10,14H2,1H3,(H2,30,38)(H,33,34)/t20-/m0/s1.

What are the key properties of 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide has a molecular weight of 553.57 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 68991025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).