N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C25H23F2N7O2 — CID 87783685

IUPACN-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESC#CCNCCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
InChIInChI=1S/C25H23F2N7O2/c1-2-9-28-10-4-11-36-18-7-8-19-22(12-18)29-16-30-25(19)32-17-13-31-34(14-17)15-23(35)33-21-6-3-5-20(26)24(21)27/h1,3,5-8,12-14,16,28H,4,9-11,15H2,(H,33,35)(H,29,30,32)
InChIKeyNZBPHXWIHVFSGQ-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.48
Rot. Bonds11

About N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 87783685) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
PubChem CID87783685
Molecular FormulaC25H23F2N7O2
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC NameN-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESC#CCNCCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
InChIInChI=1S/C25H23F2N7O2/c1-2-9-28-10-4-11-36-18-7-8-19-22(12-18)29-16-30-25(19)32-17-13-31-34(14-17)15-23(35)33-21-6-3-5-20(26)24(21)27/h1,3,5-8,12-14,16,28H,4,9-11,15H2,(H,33,35)(H,29,30,32)
InChIKeyNZBPHXWIHVFSGQ-UHFFFAOYSA-N
XLogP3.48
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 87783685) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is C#CCNCCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1.
What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is NZBPHXWIHVFSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-2-9-28-10-4-11-36-18-7-8-19-22(12-18)29-16-30-25(19)32-17-13-31-34(14-17)15-23(35)33-21-6-3-5-20(26)24(21)27/h1,3,5-8,12-14,16,28H,4,9-11,15H2,(H,33,35)(H,29,30,32).
What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 491.50 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 87783685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).