8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine

C24H24FN11O4 — CID 68879151

IUPAC8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine
SMILESNc1nc(F)nc2nc(Cc3ccc4c(c3)OCO4)[nH]c12.Nc1nc(N)c2[nH]c(CCC=C3COCO3)nc2n1
InChIInChI=1S/C13H10FN5O2.C11H14N6O2/c14-13-18-11(15)10-12(19-13)17-9(16-10)4-6-1-2-7-8(3-6)21-5-20-7;12-9-8-10(17-11(13)16-9)15-7(14-8)3-1-2-6-4-18-5-19-6/h1-3H,4-5H2,(H3,15,16,17,18,19);2H,1,3-5H2,(H5,12,13,14,15,16,17)
InChIKeyDPWTYRYVULULFY-UHFFFAOYSA-N
MW549.53 g/mol
LogP1.73
Rot. Bonds5

About 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine

8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine (PubChem CID 68879151) has the molecular formula C24H24FN11O4 and a molecular weight of 549.53 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine
PubChem CID68879151
Molecular FormulaC24H24FN11O4
Molecular Weight549.53 g/mol
Exact Mass549.20
IUPAC Name8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine
SMILESNc1nc(F)nc2nc(Cc3ccc4c(c3)OCO4)[nH]c12.Nc1nc(N)c2[nH]c(CCC=C3COCO3)nc2n1
InChIInChI=1S/C13H10FN5O2.C11H14N6O2/c14-13-18-11(15)10-12(19-13)17-9(16-10)4-6-1-2-7-8(3-6)21-5-20-7;12-9-8-10(17-11(13)16-9)15-7(14-8)3-1-2-6-4-18-5-19-6/h1-3H,4-5H2,(H3,15,16,17,18,19);2H,1,3-5H2,(H5,12,13,14,15,16,17)
InChIKeyDPWTYRYVULULFY-UHFFFAOYSA-N
XLogP1.73
TPSA223.90 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Related Compounds

8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine
CID 171714313
8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine
CID 11508877
8-(2,3-dihydro-1-benzofuran-6-ylmethyl)-7H-purine-2,6-diamine
CID 67116919
2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-7H-purin-6-amine
CID 123845632
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
2-[4-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylpyridine
CID 44546379
2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine
CID 70636242
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 141180684
2-[4-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl]-1H-imidazol-5-yl]-6-methylpyridine;2-[4-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylpyridine
CID 159425847
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine (CID 68879151) is 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine is Nc1nc(F)nc2nc(Cc3ccc4c(c3)OCO4)[nH]c12.Nc1nc(N)c2[nH]c(CCC=C3COCO3)nc2n1.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine?
The InChIKey is DPWTYRYVULULFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5O2.C11H14N6O2/c14-13-18-11(15)10-12(19-13)17-9(16-10)4-6-1-2-7-8(3-6)21-5-20-7;12-9-8-10(17-11(13)16-9)15-7(14-8)3-1-2-6-4-18-5-19-6/h1-3H,4-5H2,(H3,15,16,17,18,19);2H,1,3-5H2,(H5,12,13,14,15,16,17).
What are the key properties of 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine?
8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine has a molecular weight of 549.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 68879151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).