5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine

C21H23F2N5O — CID 67301832

IUPAC5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3CCN(Cc4cc(F)ccc4F)CC3)cccc2n1
InChIInChI=1S/C21H23F2N5O/c22-15-4-5-16(23)14(10-15)11-28-8-6-13(7-9-28)12-29-18-3-1-2-17-19(18)20(24)27-21(25)26-17/h1-5,10,13H,6-9,11-12H2,(H4,24,25,26,27)
InChIKeyUZUDWWNFBKMXGT-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.36
Rot. Bonds5

About 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine

5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine (PubChem CID 67301832) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
PubChem CID67301832
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3CCN(Cc4cc(F)ccc4F)CC3)cccc2n1
InChIInChI=1S/C21H23F2N5O/c22-15-4-5-16(23)14(10-15)11-28-8-6-13(7-9-28)12-29-18-3-1-2-17-19(18)20(24)27-21(25)26-17/h1-5,10,13H,6-9,11-12H2,(H4,24,25,26,27)
InChIKeyUZUDWWNFBKMXGT-UHFFFAOYSA-N
XLogP3.36
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine (CID 67301832) is 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine is Nc1nc(N)c2c(OCC3CCN(Cc4cc(F)ccc4F)CC3)cccc2n1.
What is the InChIKey of 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The InChIKey is UZUDWWNFBKMXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c22-15-4-5-16(23)14(10-15)11-28-8-6-13(7-9-28)12-29-18-3-1-2-17-19(18)20(24)27-21(25)26-17/h1-5,10,13H,6-9,11-12H2,(H4,24,25,26,27).
What are the key properties of 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine has a molecular weight of 399.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 67301832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).