(NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

C20H26F2N4O2S — CID 169154859

IUPAC(NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(N3CCC(F)(F)C3)nc12
InChIInChI=1S/C20H26F2N4O2S/c1-12-9-14(13(2)24-29(28)19(3,4)5)16-15(10-12)17(27)25(6)18(23-16)26-8-7-20(21,22)11-26/h9-10H,7-8,11H2,1-6H3/b24-13-/t29-/m1/s1
InChIKeyYCEUNCUXOYAALB-NAQFOITKSA-N
MW424.52 g/mol
LogP3.36
Rot. Bonds3

About (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 169154859) has the molecular formula C20H26F2N4O2S and a molecular weight of 424.52 g/mol. Its IUPAC name is (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID169154859
Molecular FormulaC20H26F2N4O2S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name(NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(N3CCC(F)(F)C3)nc12
InChIInChI=1S/C20H26F2N4O2S/c1-12-9-14(13(2)24-29(28)19(3,4)5)16-15(10-12)17(27)25(6)18(23-16)26-8-7-20(21,22)11-26/h9-10H,7-8,11H2,1-6H3/b24-13-/t29-/m1/s1
InChIKeyYCEUNCUXOYAALB-NAQFOITKSA-N
XLogP3.36
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 169154859) is (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(N3CCC(F)(F)C3)nc12.
What is the InChIKey of (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is YCEUNCUXOYAALB-NAQFOITKSA-N. The full InChI is InChI=1S/C20H26F2N4O2S/c1-12-9-14(13(2)24-29(28)19(3,4)5)16-15(10-12)17(27)25(6)18(23-16)26-8-7-20(21,22)11-26/h9-10H,7-8,11H2,1-6H3/b24-13-/t29-/m1/s1.
What are the key properties of (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 424.52 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).