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

C32H36N4O5S2 — CID 58966887

IUPAC4-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
SMILESO=S(=O)(O)C1CC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C(O)C2CCCCC21
InChIInChI=1S/C32H36N4O5S2/c37-19-21-10-2-8-16-28(21)42-27-15-7-1-9-20(27)18-33-32-35-25-14-6-5-13-24(25)31(36-32)34-26-17-29(43(39,40)41)22-11-3-4-12-23(22)30(26)38/h1-2,5-10,13-16,22-23,26,29-30,37-38H,3-4,11-12,17-19H2,(H,39,40,41)(H2,33,34,35,36)
InChIKeyVAKPNGCLUHFSAW-UHFFFAOYSA-N
MW620.80 g/mol
LogP5.49
Rot. Bonds9

About 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

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 (PubChem CID 58966887) has the molecular formula C32H36N4O5S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID58966887
Molecular FormulaC32H36N4O5S2
Molecular Weight620.80 g/mol
Exact Mass620.21
IUPAC Name4-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
SMILESO=S(=O)(O)C1CC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C(O)C2CCCCC21
InChIInChI=1S/C32H36N4O5S2/c37-19-21-10-2-8-16-28(21)42-27-15-7-1-9-20(27)18-33-32-35-25-14-6-5-13-24(25)31(36-32)34-26-17-29(43(39,40)41)22-11-3-4-12-23(22)30(26)38/h1-2,5-10,13-16,22-23,26,29-30,37-38H,3-4,11-12,17-19H2,(H,39,40,41)(H2,33,34,35,36)
InChIKeyVAKPNGCLUHFSAW-UHFFFAOYSA-N
XLogP5.49
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
CID 58966869
[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-[(6-fluoro-1,3-benzoxathiol-2-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966835
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
(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
[2-[2-[4-(cyclopentylamino)quinazolin-2-yl]phenyl]sulfanylphenyl]methanol
CID 59682609
4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine
CID 134106271
[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
CID 143506497
4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 58966840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(O)C1CC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C(O)C2CCCCC21.
What is the InChIKey of 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?
The InChIKey is VAKPNGCLUHFSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S2/c37-19-21-10-2-8-16-28(21)42-27-15-7-1-9-20(27)18-33-32-35-25-14-6-5-13-24(25)31(36-32)34-26-17-29(43(39,40)41)22-11-3-4-12-23(22)30(26)38/h1-2,5-10,13-16,22-23,26,29-30,37-38H,3-4,11-12,17-19H2,(H,39,40,41)(H2,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 620.80 g/mol, XLogP of 5.49, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58966887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).