2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide

C27H31F2N7O3 — CID 68641618

IUPAC2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide
SMILESCCCN(CCO)CCCOc1ccc2c(N(c3cnn(CC(N)=O)c3)c3cccc(F)c3F)ncnc2c1
InChIInChI=1S/C27H31F2N7O3/c1-2-9-34(11-12-37)10-4-13-39-20-7-8-21-23(14-20)31-18-32-27(21)36(24-6-3-5-22(28)26(24)29)19-15-33-35(16-19)17-25(30)38/h3,5-8,14-16,18,37H,2,4,9-13,17H2,1H3,(H2,30,38)
InChIKeyVDCLMAXSOXSUFZ-UHFFFAOYSA-N
MW539.59 g/mol
LogP3.53
Rot. Bonds14

About 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide

2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide (PubChem CID 68641618) has the molecular formula C27H31F2N7O3 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide
PubChem CID68641618
Molecular FormulaC27H31F2N7O3
Molecular Weight539.59 g/mol
Exact Mass539.25
IUPAC Name2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide
SMILESCCCN(CCO)CCCOc1ccc2c(N(c3cnn(CC(N)=O)c3)c3cccc(F)c3F)ncnc2c1
InChIInChI=1S/C27H31F2N7O3/c1-2-9-34(11-12-37)10-4-13-39-20-7-8-21-23(14-20)31-18-32-27(21)36(24-6-3-5-22(28)26(24)29)19-15-33-35(16-19)17-25(30)38/h3,5-8,14-16,18,37H,2,4,9-13,17H2,1H3,(H2,30,38)
InChIKeyVDCLMAXSOXSUFZ-UHFFFAOYSA-N
XLogP3.53
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.53
H-Bond Donors ≤ 52
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 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide (CID 68641618) is 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide is CCCN(CCO)CCCOc1ccc2c(N(c3cnn(CC(N)=O)c3)c3cccc(F)c3F)ncnc2c1.
What is the InChIKey of 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide?
The InChIKey is VDCLMAXSOXSUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O3/c1-2-9-34(11-12-37)10-4-13-39-20-7-8-21-23(14-20)31-18-32-27(21)36(24-6-3-5-22(28)26(24)29)19-15-33-35(16-19)17-25(30)38/h3,5-8,14-16,18,37H,2,4,9-13,17H2,1H3,(H2,30,38).
What are the key properties of 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide?
2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide has a molecular weight of 539.59 g/mol, XLogP of 3.53, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-N-[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]anilino)pyrazol-1-yl]acetamide is sourced from PubChem (CID 68641618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).