3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide

C20H24N7O+ — CID 123507368

IUPAC3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cccc(Nc2nc(NC3C4CCC(C4)C3C(N)=O)c3[nH]c[nH+]c3n2)c1
InChIInChI=1S/C20H23N7O/c1-10-3-2-4-13(7-10)24-20-26-18-16(22-9-23-18)19(27-20)25-15-12-6-5-11(8-12)14(15)17(21)28/h2-4,7,9,11-12,14-15H,5-6,8H2,1H3,(H2,21,28)(H3,22,23,24,25,26,27)/p+1
InChIKeyZEZZJQLJRQZEAA-UHFFFAOYSA-O
MW378.46 g/mol
LogP2.14
Rot. Bonds5

About 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide

3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 123507368) has the molecular formula C20H24N7O+ and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID123507368
Molecular FormulaC20H24N7O+
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cccc(Nc2nc(NC3C4CCC(C4)C3C(N)=O)c3[nH]c[nH+]c3n2)c1
InChIInChI=1S/C20H23N7O/c1-10-3-2-4-13(7-10)24-20-26-18-16(22-9-23-18)19(27-20)25-15-12-6-5-11(8-12)14(15)17(21)28/h2-4,7,9,11-12,14-15H,5-6,8H2,1H3,(H2,21,28)(H3,22,23,24,25,26,27)/p+1
InChIKeyZEZZJQLJRQZEAA-UHFFFAOYSA-O
XLogP2.14
TPSA122.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123416299
3-[[2-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 70667638
N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide
CID 123779762
3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 23585432
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
ethyl 4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate;6-N-(4-methoxyphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;6-N-(3-methylphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 158846133
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione
CID 123302406
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 123920319
N-(2,3-dihydro-1H-inden-2-yl)-2-hydrazinyl-7H-purin-9-ium-6-amine
CID 123305427

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 123507368) is 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is Cc1cccc(Nc2nc(NC3C4CCC(C4)C3C(N)=O)c3[nH]c[nH+]c3n2)c1.
What is the InChIKey of 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZEZZJQLJRQZEAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N7O/c1-10-3-2-4-13(7-10)24-20-26-18-16(22-9-23-18)19(27-20)25-15-12-6-5-11(8-12)14(15)17(21)28/h2-4,7,9,11-12,14-15H,5-6,8H2,1H3,(H2,21,28)(H3,22,23,24,25,26,27)/p+1.
What are the key properties of 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 123507368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).