N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine

C22H18N10O — CID 57171367

IUPACN-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine
SMILESc1ccc(CNc2ncnc3c2ncn3-n2cnc3c(NCc4ccco4)ncnc32)cc1
InChIInChI=1S/C22H18N10O/c1-2-5-15(6-3-1)9-23-19-17-21(27-11-25-19)31(13-29-17)32-14-30-18-20(26-12-28-22(18)32)24-10-16-7-4-8-33-16/h1-8,11-14H,9-10H2,(H,23,25,27)(H,24,26,28)
InChIKeyZTSFWAFHJODPHI-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.09
Rot. Bonds7

About N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine

N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine (PubChem CID 57171367) has the molecular formula C22H18N10O and a molecular weight of 438.46 g/mol. Its IUPAC name is N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine.

Molecular Properties

Compound NameN-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine
PubChem CID57171367
Molecular FormulaC22H18N10O
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC NameN-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine
SMILESc1ccc(CNc2ncnc3c2ncn3-n2cnc3c(NCc4ccco4)ncnc32)cc1
InChIInChI=1S/C22H18N10O/c1-2-5-15(6-3-1)9-23-19-17-21(27-11-25-19)31(13-29-17)32-14-30-18-20(26-12-28-22(18)32)24-10-16-7-4-8-33-16/h1-8,11-14H,9-10H2,(H,23,25,27)(H,24,26,28)
InChIKeyZTSFWAFHJODPHI-UHFFFAOYSA-N
XLogP3.09
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

Kinetin
CID 3830
2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine
CID 176408
CID 9912318
CID 9912318
2-(2-Furanyl)-7-(3-phenylpropyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 9798914
9-benzyl-6-(furan-2-yl)-9H-purin-2-amine
CID 44401938
3-[2-[4-(2,4-Difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10161974
8-(Furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10203891
4-(Furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 10246959
8-(Furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10278807
2-(furan-2-yl)-8-(3-phenylpropyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10737168
1-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-p-tolylurea
CID 10905184
1-[4-(Furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea
CID 10938608

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine?
The IUPAC name of N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine (CID 57171367) is N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine.
What is the SMILES notation for N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine?
The canonical SMILES for N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine is c1ccc(CNc2ncnc3c2ncn3-n2cnc3c(NCc4ccco4)ncnc32)cc1.
What is the InChIKey of N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine?
The InChIKey is ZTSFWAFHJODPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N10O/c1-2-5-15(6-3-1)9-23-19-17-21(27-11-25-19)31(13-29-17)32-14-30-18-20(26-12-28-22(18)32)24-10-16-7-4-8-33-16/h1-8,11-14H,9-10H2,(H,23,25,27)(H,24,26,28).
What are the key properties of N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine?
N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine has a molecular weight of 438.46 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-[6-(furan-2-ylmethylamino)purin-9-yl]purin-6-amine is sourced from PubChem (CID 57171367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).