4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide

C27H30N6O3S2 — CID 58966869

IUPAC4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
SMILESNS(=O)(=O)N1CCC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)CC1
InChIInChI=1S/C27H30N6O3S2/c28-38(35,36)33-15-13-21(14-16-33)30-26-22-9-3-4-10-23(22)31-27(32-26)29-17-19-7-1-5-11-24(19)37-25-12-6-2-8-20(25)18-34/h1-12,21,34H,13-18H2,(H2,28,35,36)(H2,29,30,31,32)
InChIKeyZKACZSULVCHAOP-UHFFFAOYSA-N
MW550.71 g/mol
LogP3.97
Rot. Bonds9

About 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide

4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide (PubChem CID 58966869) has the molecular formula C27H30N6O3S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
PubChem CID58966869
Molecular FormulaC27H30N6O3S2
Molecular Weight550.71 g/mol
Exact Mass550.18
IUPAC Name4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
SMILESNS(=O)(=O)N1CCC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)CC1
InChIInChI=1S/C27H30N6O3S2/c28-38(35,36)33-15-13-21(14-16-33)30-26-22-9-3-4-10-23(22)31-27(32-26)29-17-19-7-1-5-11-24(19)37-25-12-6-2-8-20(25)18-34/h1-12,21,34H,13-18H2,(H2,28,35,36)(H2,29,30,31,32)
InChIKeyZKACZSULVCHAOP-UHFFFAOYSA-N
XLogP3.97
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide with MolForge

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Related Compounds

4-hydroxy-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 58966887
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
CID 58966833
[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol
CID 56688785
[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
CID 58966878
[2-[2-[4-(cyclopentylamino)quinazolin-2-yl]phenyl]sulfanylphenyl]methanol
CID 59682609
(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
CID 58966837
[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966821
[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966884
4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 58966840
[2-[2-[[[4-[(6-fluoro-1,3-benzoxathiol-2-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966835
4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine
CID 134106271
4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 158744953

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide?
The IUPAC name of 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide (CID 58966869) is 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide?
The canonical SMILES for 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide is NS(=O)(=O)N1CCC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)CC1.
What is the InChIKey of 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide?
The InChIKey is ZKACZSULVCHAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S2/c28-38(35,36)33-15-13-21(14-16-33)30-26-22-9-3-4-10-23(22)31-27(32-26)29-17-19-7-1-5-11-24(19)37-25-12-6-2-8-20(25)18-34/h1-12,21,34H,13-18H2,(H2,28,35,36)(H2,29,30,31,32).
What are the key properties of 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide?
4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide has a molecular weight of 550.71 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide is sourced from PubChem (CID 58966869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).