2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid

C22H27F5N4O5 — CID 164616588

IUPAC2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(F)(F)CC3)nc(NC3CCOCC3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26F2N4O3.C2HF3O2/c1-27-16-11-14-15(12-17(16)28-2)24-19(26-7-5-20(21,22)6-8-26)25-18(14)23-13-3-9-29-10-4-13;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyNSQOBBCTXXKJFX-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.11
Rot. Bonds5

About 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid

2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 164616588) has the molecular formula C22H27F5N4O5 and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID164616588
Molecular FormulaC22H27F5N4O5
Molecular Weight522.47 g/mol
Exact Mass522.19
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(F)(F)CC3)nc(NC3CCOCC3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26F2N4O3.C2HF3O2/c1-27-16-11-14-15(12-17(16)28-2)24-19(26-7-5-20(21,22)6-8-26)25-18(14)23-13-3-9-29-10-4-13;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyNSQOBBCTXXKJFX-UHFFFAOYSA-N
XLogP4.11
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid (CID 164616588) is 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid is COc1cc2nc(N3CCC(F)(F)CC3)nc(NC3CCOCC3)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NSQOBBCTXXKJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O3.C2HF3O2/c1-27-16-11-14-15(12-17(16)28-2)24-19(26-7-5-20(21,22)6-8-26)25-18(14)23-13-3-9-29-10-4-13;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3,(H,23,24,25);(H,6,7).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid?
2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 522.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-(oxan-4-yl)quinazolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164616588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).