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

C27H29F2N7O3 — CID 10152799

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

N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10152799) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 10152799
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C27H29F2N7O3/c1-38-23-14-21-22(15-24(23)39-8-4-7-36-5-2-3-6-36)30-16-31-27(21)33-25-12-20(34-35-25)13-26(37)32-19-10-17(28)9-18(29)11-19/h9-12,14-16H,2-8,13H2,1H3,(H,32,37)(H2,30,31,33,34,35)
• InChIKey: FEEOZDRHMKUZMA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• 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	4.43
H-Bond Donors ≤ 5	3
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 N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10152799) is N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

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

The canonical SMILES for N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCCC1.

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

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

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

N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 537.57 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10152799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).