3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H22N8O — CID 143489925

IUPAC3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN/C=C\c1ccccc1Nc1nc(NC2C3C=CC(C3)C2C(N)=O)c2[nH]cnc2n1
InChIInChI=1S/C21H22N8O/c22-8-7-11-3-1-2-4-14(11)26-21-28-19-17(24-10-25-19)20(29-21)27-16-13-6-5-12(9-13)15(16)18(23)30/h1-8,10,12-13,15-16H,9,22H2,(H2,23,30)(H3,24,25,26,27,28,29)/b8-7-
InChIKeyIIOJBWNNDZVTFI-FPLPWBNLSA-N
MW402.46 g/mol
LogP2.11
Rot. Bonds6

About 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 143489925) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID143489925
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN/C=C\c1ccccc1Nc1nc(NC2C3C=CC(C3)C2C(N)=O)c2[nH]cnc2n1
InChIInChI=1S/C21H22N8O/c22-8-7-11-3-1-2-4-14(11)26-21-28-19-17(24-10-25-19)20(29-21)27-16-13-6-5-12(9-13)15(16)18(23)30/h1-8,10,12-13,15-16H,9,22H2,(H2,23,30)(H3,24,25,26,27,28,29)/b8-7-
InChIKeyIIOJBWNNDZVTFI-FPLPWBNLSA-N
XLogP2.11
TPSA147.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 23585432
3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118689248
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-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59240693
(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 89366104
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-phenylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782816
(1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68778354
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
6-N-cyclopropyl-2-N-pyridin-4-yl-7H-purine-2,6-diamine
CID 25121463
(1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 70875015
(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143149985
(1R,2R,3S,4S)-3-[[5-chloro-2-[(6-methoxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 67263929

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 143489925) is 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is N/C=C\c1ccccc1Nc1nc(NC2C3C=CC(C3)C2C(N)=O)c2[nH]cnc2n1.
What is the InChIKey of 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IIOJBWNNDZVTFI-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H22N8O/c22-8-7-11-3-1-2-4-14(11)26-21-28-19-17(24-10-25-19)20(29-21)27-16-13-6-5-12(9-13)15(16)18(23)30/h1-8,10,12-13,15-16H,9,22H2,(H2,23,30)(H3,24,25,26,27,28,29)/b8-7-.
What are the key properties of 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 143489925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).