5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine

C20H21F2N5O3S — CID 25003476

IUPAC5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3(S(=O)(=O)c4ccc(F)cc4F)CCNCC3)cccc2n1
InChIInChI=1S/C20H21F2N5O3S/c21-12-4-5-16(13(22)10-12)31(28,29)20(6-8-25-9-7-20)11-30-15-3-1-2-14-17(15)18(23)27-19(24)26-14/h1-5,10,25H,6-9,11H2,(H4,23,24,26,27)
InChIKeyFFABNFBIXOLUQB-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.05
Rot. Bonds5

About 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine

5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine (PubChem CID 25003476) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
PubChem CID25003476
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3(S(=O)(=O)c4ccc(F)cc4F)CCNCC3)cccc2n1
InChIInChI=1S/C20H21F2N5O3S/c21-12-4-5-16(13(22)10-12)31(28,29)20(6-8-25-9-7-20)11-30-15-3-1-2-14-17(15)18(23)27-19(24)26-14/h1-5,10,25H,6-9,11H2,(H4,23,24,26,27)
InChIKeyFFABNFBIXOLUQB-UHFFFAOYSA-N
XLogP2.05
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine (CID 25003476) is 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine is Nc1nc(N)c2c(OCC3(S(=O)(=O)c4ccc(F)cc4F)CCNCC3)cccc2n1.
What is the InChIKey of 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The InChIKey is FFABNFBIXOLUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c21-12-4-5-16(13(22)10-12)31(28,29)20(6-8-25-9-7-20)11-30-15-3-1-2-14-17(15)18(23)27-19(24)26-14/h1-5,10,25H,6-9,11H2,(H4,23,24,26,27).
What are the key properties of 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine has a molecular weight of 449.48 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 25003476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).