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

C22H20N6O — CID 66556746

IUPAC1-[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
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Nc5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C22H20N6O/c23-21-20-19(24-13-25-21)17-7-4-8-18(17)28(20)16-11-9-15(10-12-16)27-22(29)26-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H2,23,24,25)(H2,26,27,29)
InChIKeyWPZDGSQFLGNKSA-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.14
Rot. Bonds3

About 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

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 (PubChem CID 66556746) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID66556746
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name1-[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
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Nc5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C22H20N6O/c23-21-20-19(24-13-25-21)17-7-4-8-18(17)28(20)16-11-9-15(10-12-16)27-22(29)26-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H2,23,24,25)(H2,26,27,29)
InChIKeyWPZDGSQFLGNKSA-UHFFFAOYSA-N
XLogP4.14
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide
CID 121265898
(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
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
tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate
CID 121265710
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-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-(2,1,3-benzoxadiazol-5-yl)acetamide
CID 121265493
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole
CID 145054629
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylpyrazol-3-yl)acetamide
CID 121265686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c3c(n(-c4ccc(NC(=O)Nc5ccccc5)cc4)c12)CCC3.
What is the InChIKey of 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?
The InChIKey is WPZDGSQFLGNKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-21-20-19(24-13-25-21)17-7-4-8-18(17)28(20)16-11-9-15(10-12-16)27-22(29)26-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H2,23,24,25)(H2,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 384.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66556746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).