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

C25H27F2N7O4 — CID 91592583

IUPACN-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESCC(O)C(O)NCCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
InChIInChI=1S/C25H27F2N7O4/c1-15(35)25(37)28-8-3-9-38-17-6-7-18-21(10-17)29-14-30-24(18)32-16-11-31-34(12-16)13-22(36)33-20-5-2-4-19(26)23(20)27/h2,4-7,10-12,14-15,25,28,35,37H,3,8-9,13H2,1H3,(H,33,36)(H,29,30,32)
InChIKeyUVCNBTKTSHMDHX-UHFFFAOYSA-N
MW527.53 g/mol
LogP2.54
Rot. Bonds12

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

N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 91592583) has the molecular formula C25H27F2N7O4 and a molecular weight of 527.53 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
PubChem CID91592583
Molecular FormulaC25H27F2N7O4
Molecular Weight527.53 g/mol
Exact Mass527.21
IUPAC NameN-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESCC(O)C(O)NCCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
InChIInChI=1S/C25H27F2N7O4/c1-15(35)25(37)28-8-3-9-38-17-6-7-18-21(10-17)29-14-30-24(18)32-16-11-31-34(12-16)13-22(36)33-20-5-2-4-19(26)23(20)27/h2,4-7,10-12,14-15,25,28,35,37H,3,8-9,13H2,1H3,(H,33,36)(H,29,30,32)
InChIKeyUVCNBTKTSHMDHX-UHFFFAOYSA-N
XLogP2.54
TPSA146.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 91592583) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is CC(O)C(O)NCCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1.
What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is UVCNBTKTSHMDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O4/c1-15(35)25(37)28-8-3-9-38-17-6-7-18-21(10-17)29-14-30-24(18)32-16-11-31-34(12-16)13-22(36)33-20-5-2-4-19(26)23(20)27/h2,4-7,10-12,14-15,25,28,35,37H,3,8-9,13H2,1H3,(H,33,36)(H,29,30,32).
What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 527.53 g/mol, XLogP of 2.54, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 91592583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).