1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C28H30ClN7O2S2 — CID 171750385

IUPAC1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3ccc4nc[nH]c(=O)c4c3Cl)nn1)CC2)S(N)=O
InChIInChI=1S/C28H30ClN7O2S2/c1-27(2,40(30)38)14-19-18-6-4-3-5-17(18)13-28(19)9-11-36(12-10-28)26-31-15-22(34-35-26)39-21-8-7-20-23(24(21)29)25(37)33-16-32-20/h3-8,15-16,19H,9-14,30H2,1-2H3,(H,32,33,37)/t19-,40?/m1/s1
InChIKeyLQYSXALNYVQTRI-ITUCUVGKSA-N
MW596.18 g/mol
LogP4.63
Rot. Bonds6

About 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 171750385) has the molecular formula C28H30ClN7O2S2 and a molecular weight of 596.18 g/mol. Its IUPAC name is 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID171750385
Molecular FormulaC28H30ClN7O2S2
Molecular Weight596.18 g/mol
Exact Mass595.16
IUPAC Name1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3ccc4nc[nH]c(=O)c4c3Cl)nn1)CC2)S(N)=O
InChIInChI=1S/C28H30ClN7O2S2/c1-27(2,40(30)38)14-19-18-6-4-3-5-17(18)13-28(19)9-11-36(12-10-28)26-31-15-22(34-35-26)39-21-8-7-20-23(24(21)29)25(37)33-16-32-20/h3-8,15-16,19H,9-14,30H2,1-2H3,(H,32,33,37)/t19-,40?/m1/s1
InChIKeyLQYSXALNYVQTRI-ITUCUVGKSA-N
XLogP4.63
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.18
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 171750385) is 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3ccc4nc[nH]c(=O)c4c3Cl)nn1)CC2)S(N)=O.
What is the InChIKey of 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is LQYSXALNYVQTRI-ITUCUVGKSA-N. The full InChI is InChI=1S/C28H30ClN7O2S2/c1-27(2,40(30)38)14-19-18-6-4-3-5-17(18)13-28(19)9-11-36(12-10-28)26-31-15-22(34-35-26)39-21-8-7-20-23(24(21)29)25(37)33-16-32-20/h3-8,15-16,19H,9-14,30H2,1-2H3,(H,32,33,37)/t19-,40?/m1/s1.
What are the key properties of 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 596.18 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1'-[6-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171750385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).