3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H22N7O+ — CID 123416299

IUPAC3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cccc(Nc2nc(NC3C4C=CC(C4)C3C(N)=O)c3[nH]c[nH+]c3n2)c1
InChIInChI=1S/C20H21N7O/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/h2-7,9,11-12,14-15H,8H2,1H3,(H2,21,28)(H3,22,23,24,25,26,27)/p+1
InChIKeyQEZXAWNFJZKCCV-UHFFFAOYSA-O
MW376.44 g/mol
LogP1.91
Rot. Bonds5

About 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 123416299) has the molecular formula C20H22N7O+ and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID123416299
Molecular FormulaC20H22N7O+
Molecular Weight376.44 g/mol
Exact Mass376.19
IUPAC Name3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cccc(Nc2nc(NC3C4C=CC(C4)C3C(N)=O)c3[nH]c[nH+]c3n2)c1
InChIInChI=1S/C20H21N7O/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/h2-7,9,11-12,14-15H,8H2,1H3,(H2,21,28)(H3,22,23,24,25,26,27)/p+1
InChIKeyQEZXAWNFJZKCCV-UHFFFAOYSA-O
XLogP1.91
TPSA122.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 123507368
3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 23585432
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
3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143489925
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381734
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381722
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66873220
3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118689248
3-[[7-methyl-2-(4-sulfamoylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 56602545
3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381814
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381764

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 123416299) is 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1cccc(Nc2nc(NC3C4C=CC(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]hept-5-ene-2-carboxamide?
The InChIKey is QEZXAWNFJZKCCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N7O/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/h2-7,9,11-12,14-15H,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]hept-5-ene-2-carboxamide?
3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 1.91, 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]hept-5-ene-2-carboxamide is sourced from PubChem (CID 123416299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).