2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

C26H28FN7O3 — CID 11225899

IUPAC2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCNC1CC1
InChIInChI=1S/C26H28FN7O3/c1-36-23-11-21-22(12-24(23)37-9-3-8-28-18-6-7-18)29-16-30-26(21)33-20-13-31-34(14-20)15-25(35)32-19-5-2-4-17(27)10-19/h2,4-5,10-14,16,18,28H,3,6-9,15H2,1H3,(H,32,35)(H,29,30,33)
InChIKeySUNXHHXPVYSZAJ-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.88
Rot. Bonds12

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

2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 11225899) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID11225899
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCNC1CC1
InChIInChI=1S/C26H28FN7O3/c1-36-23-11-21-22(12-24(23)37-9-3-8-28-18-6-7-18)29-16-30-26(21)33-20-13-31-34(14-20)15-25(35)32-19-5-2-4-17(27)10-19/h2,4-5,10-14,16,18,28H,3,6-9,15H2,1H3,(H,32,35)(H,29,30,33)
InChIKeySUNXHHXPVYSZAJ-UHFFFAOYSA-N
XLogP3.88
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Sapitinib
CID 11488320
Zd-4190
CID 5329032
CP466722
CID 44551660
Pyrazoloquinazoline deriv., 25
CID 9958417
Pyrazoloquinazoline deriv., 24
CID 10128386
Pyrazoloquinazoline deriv., 20
CID 10153234
n-(2,3-Difluorophenyl)-2-{3-[(7-{3-[(2r)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy}-6-methoxyquinazolin-4-yl)amino]-1h-pyrazol-5-yl}acetamide
CID 10175126
N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(2-methylpropyl)amino]propoxy}-6-methoxyquinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide
CID 10196758
2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 10239608
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10239769
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10239873
N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(propyl)amino]propoxy}-6-methoxyquinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide
CID 10239891

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 11225899) is 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCNC1CC1.
What is the InChIKey of 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is SUNXHHXPVYSZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-36-23-11-21-22(12-24(23)37-9-3-8-28-18-6-7-18)29-16-30-26(21)33-20-13-31-34(14-20)15-25(35)32-19-5-2-4-17(27)10-19/h2,4-5,10-14,16,18,28H,3,6-9,15H2,1H3,(H,32,35)(H,29,30,33).
What are the key properties of 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 505.55 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[3-(cyclopropylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 11225899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).