[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone

C21H21F2N5O2 — CID 25002762

IUPAC[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone
SMILESNc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(F)c4F)CC3)cccc2n1
InChIInChI=1S/C21H21F2N5O2/c22-14-4-1-3-13(18(14)23)20(29)28-9-7-12(8-10-28)11-30-16-6-2-5-15-17(16)19(24)27-21(25)26-15/h1-6,12H,7-11H2,(H4,24,25,26,27)
InChIKeyBZNCGSSUXGXTMK-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.00
Rot. Bonds4

About [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone

[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone (PubChem CID 25002762) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone
PubChem CID25002762
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone
SMILESNc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(F)c4F)CC3)cccc2n1
InChIInChI=1S/C21H21F2N5O2/c22-14-4-1-3-13(18(14)23)20(29)28-9-7-12(8-10-28)11-30-16-6-2-5-15-17(16)19(24)27-21(25)26-15/h1-6,12H,7-11H2,(H4,24,25,26,27)
InChIKeyBZNCGSSUXGXTMK-UHFFFAOYSA-N
XLogP3.00
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone?
The IUPAC name of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone (CID 25002762) is [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone.
What is the SMILES notation for [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone?
The canonical SMILES for [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone is Nc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(F)c4F)CC3)cccc2n1.
What is the InChIKey of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone?
The InChIKey is BZNCGSSUXGXTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-14-4-1-3-13(18(14)23)20(29)28-9-7-12(8-10-28)11-30-16-6-2-5-15-17(16)19(24)27-21(25)26-15/h1-6,12H,7-11H2,(H4,24,25,26,27).
What are the key properties of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone?
[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone has a molecular weight of 413.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-difluorophenyl)methanone is sourced from PubChem (CID 25002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).