2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide

C23H22N6O — CID 121265512

IUPAC2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)C(N)c5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C23H22N6O/c24-19(14-5-2-1-3-6-14)23(30)28-15-9-11-16(12-10-15)29-18-8-4-7-17(18)20-21(29)22(25)27-13-26-20/h1-3,5-6,9-13,19H,4,7-8,24H2,(H,28,30)(H2,25,26,27)
InChIKeyACNPXAMFBNISRJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.13
Rot. Bonds4

About 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide

2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide (PubChem CID 121265512) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide
PubChem CID121265512
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)C(N)c5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C23H22N6O/c24-19(14-5-2-1-3-6-14)23(30)28-15-9-11-16(12-10-15)29-18-8-4-7-17(18)20-21(29)22(25)27-13-26-20/h1-3,5-6,9-13,19H,4,7-8,24H2,(H,28,30)(H2,25,26,27)
InChIKeyACNPXAMFBNISRJ-UHFFFAOYSA-N
XLogP3.13
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylurea
CID 66556746
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide
CID 66556925
1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea
CID 66556924
7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane
CID 161036604
(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide
CID 145054625
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide
CID 121265586
2-amino-N-[4-(2-methyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-2-phenylacetamide
CID 69492342
4-[[(2S)-2-amino-2-phenylacetyl]amino]benzamide
CID 22691729
1-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66555051
(2R)-N-(4-acetylphenyl)-2-amino-2-phenylacetamide
CID 61259858
2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-phenylacetamide
CID 119871125
2-amino-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 69444352

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide (CID 121265512) is 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)C(N)c5ccccc5)cc4)c12)CCC3.
What is the InChIKey of 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide?
The InChIKey is ACNPXAMFBNISRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c24-19(14-5-2-1-3-6-14)23(30)28-15-9-11-16(12-10-15)29-18-8-4-7-17(18)20-21(29)22(25)27-13-26-20/h1-3,5-6,9-13,19H,4,7-8,24H2,(H,28,30)(H2,25,26,27).
What are the key properties of 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide?
2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide has a molecular weight of 398.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 121265512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).