N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C28H34FN7O4 — CID 10311891

IUPACN-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIInChI=1S/C28H34FN7O4/c1-3-8-36(10-11-37)9-5-12-40-25-17-23-22(16-24(25)39-2)28(31-18-30-23)33-26-14-21(34-35-26)15-27(38)32-20-7-4-6-19(29)13-20/h4,6-7,13-14,16-18,37H,3,5,8-12,15H2,1-2H3,(H,32,38)(H2,30,31,33,34,35)
InChIKeyJCXULQAGBNATOH-UHFFFAOYSA-N
MW551.62 g/mol
LogP3.90
Rot. Bonds15

About N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10311891) has the molecular formula C28H34FN7O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
PubChem CID10311891
Molecular FormulaC28H34FN7O4
Molecular Weight551.62 g/mol
Exact Mass551.27
IUPAC NameN-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIInChI=1S/C28H34FN7O4/c1-3-8-36(10-11-37)9-5-12-40-25-17-23-22(16-24(25)39-2)28(31-18-30-23)33-26-14-21(34-35-26)15-27(38)32-20-7-4-6-19(29)13-20/h4,6-7,13-14,16-18,37H,3,5,8-12,15H2,1-2H3,(H,32,38)(H2,30,31,33,34,35)
InChIKeyJCXULQAGBNATOH-UHFFFAOYSA-N
XLogP3.90
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10311891) is N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC.
What is the InChIKey of N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The InChIKey is JCXULQAGBNATOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O4/c1-3-8-36(10-11-37)9-5-12-40-25-17-23-22(16-24(25)39-2)28(31-18-30-23)33-26-14-21(34-35-26)15-27(38)32-20-7-4-6-19(29)13-20/h4,6-7,13-14,16-18,37H,3,5,8-12,15H2,1-2H3,(H,32,38)(H2,30,31,33,34,35).
What are the key properties of N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 551.62 g/mol, XLogP of 3.90, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10311891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).