2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C26H37F2N5O4S — CID 163415943

IUPAC2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCCS(=O)(=O)C3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C26H37F2N5O4S/c1-36-22-16-20-21(17-23(22)37-14-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-15-38(34,35)18-19/h16-17,19H,2-15,18H2,1H3,(H,29,30,31)
InChIKeyBBEJFPYVIWHRRZ-UHFFFAOYSA-N
MW553.68 g/mol
LogP3.73
Rot. Bonds9

About 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 163415943) has the molecular formula C26H37F2N5O4S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID163415943
Molecular FormulaC26H37F2N5O4S
Molecular Weight553.68 g/mol
Exact Mass553.25
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCCS(=O)(=O)C3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C26H37F2N5O4S/c1-36-22-16-20-21(17-23(22)37-14-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-15-38(34,35)18-19/h16-17,19H,2-15,18H2,1H3,(H,29,30,31)
InChIKeyBBEJFPYVIWHRRZ-UHFFFAOYSA-N
XLogP3.73
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 163415943) is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCCS(=O)(=O)C3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is BBEJFPYVIWHRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N5O4S/c1-36-22-16-20-21(17-23(22)37-14-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-15-38(34,35)18-19/h16-17,19H,2-15,18H2,1H3,(H,29,30,31).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 553.68 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 163415943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).