N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C29H33F2N7O6 — CID 10218779

About N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10218779) has the molecular formula C29H33F2N7O6 and a molecular weight of 613.62 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 10218779
• Molecular Formula: C29H33F2N7O6
• Molecular Weight: 613.62 g/mol
• Exact Mass: 613.25
• IUPAC Name: N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC1OCCO1
• InChI: InChI=1S/C29H33F2N7O6/c1-41-23-14-19-22(15-24(23)42-9-3-6-38(7-8-39)16-27-43-10-11-44-27)32-17-33-29(19)35-25-12-18(36-37-25)13-26(40)34-21-5-2-4-20(30)28(21)31/h2,4-5,12,14-15,17,27,39H,3,6-11,13,16H2,1H3,(H,34,40)(H2,32,33,35,36,37)
• InChIKey: DIFWUSQHEXUWCG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 155.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10218779) is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC1OCCO1.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The InChIKey is DIFWUSQHEXUWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O6/c1-41-23-14-19-22(15-24(23)42-9-3-6-38(7-8-39)16-27-43-10-11-44-27)32-17-33-29(19)35-25-12-18(36-37-25)13-26(40)34-21-5-2-4-20(30)28(21)31/h2,4-5,12,14-15,17,27,39H,3,6-11,13,16H2,1H3,(H,34,40)(H2,32,33,35,36,37).

What are the key properties of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 613.62 g/mol, XLogP of 3.00, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10218779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).