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

C21H24ClF2N5O — CID 25007783

IUPAC5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c2c(OCC3CCN(Cc4ccc(F)cc4F)CC3)cccc2n1
InChIInChI=1S/C21H23F2N5O.ClH/c22-15-5-4-14(16(23)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);1H
InChIKeyDWPUQGVZQSARND-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.79
Rot. Bonds5

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

5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride (PubChem CID 25007783) has the molecular formula C21H24ClF2N5O and a molecular weight of 435.91 g/mol. Its IUPAC name is 5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride
PubChem CID25007783
Molecular FormulaC21H24ClF2N5O
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Name5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c2c(OCC3CCN(Cc4ccc(F)cc4F)CC3)cccc2n1
InChIInChI=1S/C21H23F2N5O.ClH/c22-15-5-4-14(16(23)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);1H
InChIKeyDWPUQGVZQSARND-UHFFFAOYSA-N
XLogP3.79
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride?
The IUPAC name of 5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride (CID 25007783) is 5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride is Cl.Nc1nc(N)c2c(OCC3CCN(Cc4ccc(F)cc4F)CC3)cccc2n1.
What is the InChIKey of 5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride?
The InChIKey is DWPUQGVZQSARND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O.ClH/c22-15-5-4-14(16(23)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);1H.
What are the key properties of 5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride?
5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride has a molecular weight of 435.91 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;hydrochloride is sourced from PubChem (CID 25007783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).