N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C33H24N4O7 — CID 67368686

IUPACN-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESNc1ccnc(OCc2ccc(CNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)cc2)n1
InChIInChI=1S/C33H24N4O7/c34-29-11-12-35-32(37-29)42-17-19-3-1-18(2-4-19)16-36-30(40)20-5-8-23-26(13-20)33(44-31(23)41)24-9-6-21(38)14-27(24)43-28-15-22(39)7-10-25(28)33/h1-15,38-39H,16-17H2,(H,36,40)(H2,34,35,37)
InChIKeyKBDVBSNAQAZZMO-UHFFFAOYSA-N
MW588.58 g/mol
LogP4.55
Rot. Bonds6

About N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 67368686) has the molecular formula C33H24N4O7 and a molecular weight of 588.58 g/mol. Its IUPAC name is N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID67368686
Molecular FormulaC33H24N4O7
Molecular Weight588.58 g/mol
Exact Mass588.16
IUPAC NameN-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESNc1ccnc(OCc2ccc(CNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)cc2)n1
InChIInChI=1S/C33H24N4O7/c34-29-11-12-35-32(37-29)42-17-19-3-1-18(2-4-19)16-36-30(40)20-5-8-23-26(13-20)33(44-31(23)41)24-9-6-21(38)14-27(24)43-28-15-22(39)7-10-25(28)33/h1-15,38-39H,16-17H2,(H,36,40)(H2,34,35,37)
InChIKeyKBDVBSNAQAZZMO-UHFFFAOYSA-N
XLogP4.55
TPSA166.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 154578233
tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane
CID 169149908
[2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid
CID 3083452
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
CID 70191033
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 67619048
3',6'-dihydroxy-1-oxo-N-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 10698201
N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 86657016
2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid
CID 137481418
(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate
CID 22501387
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10276183
2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide
CID 68662569

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 67368686) is N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is Nc1ccnc(OCc2ccc(CNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)cc2)n1.
What is the InChIKey of N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is KBDVBSNAQAZZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O7/c34-29-11-12-35-32(37-29)42-17-19-3-1-18(2-4-19)16-36-30(40)20-5-8-23-26(13-20)33(44-31(23)41)24-9-6-21(38)14-27(24)43-28-15-22(39)7-10-25(28)33/h1-15,38-39H,16-17H2,(H,36,40)(H2,34,35,37).
What are the key properties of N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 588.58 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 67368686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).