2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine

C26H30F2N4O4S — CID 163662269

IUPAC2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine
SMILESCOc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCc1ccccc1
InChIInChI=1S/C26H30F2N4O4S/c1-35-22-15-20-21(16-23(22)36-17-18-5-3-2-4-6-18)30-25(32-11-9-26(27,28)10-12-32)31-24(20)29-19-7-13-37(33,34)14-8-19/h2-6,15-16,19H,7-14,17H2,1H3,(H,29,30,31)
InChIKeyIVKJLRKQRAMMIF-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.44
Rot. Bonds7

About 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine (PubChem CID 163662269) has the molecular formula C26H30F2N4O4S and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine
PubChem CID163662269
Molecular FormulaC26H30F2N4O4S
Molecular Weight532.61 g/mol
Exact Mass532.20
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine
SMILESCOc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCc1ccccc1
InChIInChI=1S/C26H30F2N4O4S/c1-35-22-15-20-21(16-23(22)36-17-18-5-3-2-4-6-18)30-25(32-11-9-26(27,28)10-12-32)31-24(20)29-19-7-13-37(33,34)14-8-19/h2-6,15-16,19H,7-14,17H2,1H3,(H,29,30,31)
InChIKeyIVKJLRKQRAMMIF-UHFFFAOYSA-N
XLogP4.44
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine (CID 163662269) is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine is COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCc1ccccc1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine?
The InChIKey is IVKJLRKQRAMMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4S/c1-35-22-15-20-21(16-23(22)36-17-18-5-3-2-4-6-18)30-25(32-11-9-26(27,28)10-12-32)31-24(20)29-19-7-13-37(33,34)14-8-19/h2-6,15-16,19H,7-14,17H2,1H3,(H,29,30,31).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine has a molecular weight of 532.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine is sourced from PubChem (CID 163662269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).