N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

C25H25F2N5O3S — CID 118137168

IUPACN-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCOc1ccc(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)CCC)c4F)c3c2)cn1
InChIInChI=1S/C25H25F2N5O3S/c1-3-11-35-22-10-6-17(14-28-22)16-5-8-20-18(13-16)25(30-15-29-20)31-24-19(26)7-9-21(23(24)27)32-36(33,34)12-4-2/h5-10,13-15,32H,3-4,11-12H2,1-2H3,(H,29,30,31)
InChIKeyZGSIAPHHFPOULR-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.65
Rot. Bonds10

About N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (PubChem CID 118137168) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
PubChem CID118137168
Molecular FormulaC25H25F2N5O3S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC NameN-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCOc1ccc(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)CCC)c4F)c3c2)cn1
InChIInChI=1S/C25H25F2N5O3S/c1-3-11-35-22-10-6-17(14-28-22)16-5-8-20-18(13-16)25(30-15-29-20)31-24-19(26)7-9-21(23(24)27)32-36(33,34)12-4-2/h5-10,13-15,32H,3-4,11-12H2,1-2H3,(H,29,30,31)
InChIKeyZGSIAPHHFPOULR-UHFFFAOYSA-N
XLogP5.65
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (CID 118137168) is N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is CCCOc1ccc(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)CCC)c4F)c3c2)cn1.
What is the InChIKey of N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The InChIKey is ZGSIAPHHFPOULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-3-11-35-22-10-6-17(14-28-22)16-5-8-20-18(13-16)25(30-15-29-20)31-24-19(26)7-9-21(23(24)27)32-36(33,34)12-4-2/h5-10,13-15,32H,3-4,11-12H2,1-2H3,(H,29,30,31).
What are the key properties of N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide has a molecular weight of 513.57 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 118137168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).