6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C26H20ClN5O5 — CID 100914473

IUPAC6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)Nc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)n1
InChIInChI=1S/C26H20ClN5O5/c1-12(2)28-24-30-23(27)31-25(32-24)29-13-3-6-17-16(9-13)22(35)37-26(17)18-7-4-14(33)10-20(18)36-21-11-15(34)5-8-19(21)26/h3-12,33-34H,1-2H3,(H2,28,29,30,31,32)
InChIKeyUPADWCJDMGROFT-UHFFFAOYSA-N
MW517.93 g/mol
LogP5.07
Rot. Bonds4

About 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 100914473) has the molecular formula C26H20ClN5O5 and a molecular weight of 517.93 g/mol. Its IUPAC name is 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID100914473
Molecular FormulaC26H20ClN5O5
Molecular Weight517.93 g/mol
Exact Mass517.12
IUPAC Name6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)Nc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)n1
InChIInChI=1S/C26H20ClN5O5/c1-12(2)28-24-30-23(27)31-25(32-24)29-13-3-6-17-16(9-13)22(35)37-26(17)18-7-4-14(33)10-20(18)36-21-11-15(34)5-8-19(21)26/h3-12,33-34H,1-2H3,(H2,28,29,30,31,32)
InChIKeyUPADWCJDMGROFT-UHFFFAOYSA-N
XLogP5.07
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 100914472
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 70700350
3',6'-dihydroxy-6-[(4-methoxy-1,3,5-triazin-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54070991
7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one
CID 23178629
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
CID 174824643
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
CID 177203630
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 57210379
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560

Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 100914473) is 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CC(C)Nc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)n1.
What is the InChIKey of 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is UPADWCJDMGROFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O5/c1-12(2)28-24-30-23(27)31-25(32-24)29-13-3-6-17-16(9-13)22(35)37-26(17)18-7-4-14(33)10-20(18)36-21-11-15(34)5-8-19(21)26/h3-12,33-34H,1-2H3,(H2,28,29,30,31,32).
What are the key properties of 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 517.93 g/mol, XLogP of 5.07, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 100914473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).