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-(2-fluoro-5-methylphenyl)acetamide

C24H22FN5O — CID 121265569

IUPACN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-5-methylphenyl)acetamide
SMILESCc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1
InChIInChI=1S/C24H22FN5O/c1-14-5-10-19(25)15(11-14)12-21(31)29-16-6-8-17(9-7-16)30-20-4-2-3-18(20)22-23(30)24(26)28-13-27-22/h5-11,13H,2-4,12H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyLASRAQPZEMLLGB-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.12
Rot. Bonds4

About 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-(2-fluoro-5-methylphenyl)acetamide

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-(2-fluoro-5-methylphenyl)acetamide (PubChem CID 121265569) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 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-(2-fluoro-5-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-5-methylphenyl)acetamide
PubChem CID121265569
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-5-methylphenyl)acetamide
SMILESCc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1
InChIInChI=1S/C24H22FN5O/c1-14-5-10-19(25)15(11-14)12-21(31)29-16-6-8-17(9-7-16)30-20-4-2-3-18(20)22-23(30)24(26)28-13-27-22/h5-11,13H,2-4,12H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyLASRAQPZEMLLGB-UHFFFAOYSA-N
XLogP4.12
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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-(2-fluoro-5-methylphenyl)acetamide with MolForge

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Related Compounds

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CID 44444864
Pentanoic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444866
Cyclopentanecarboxylic acid{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444867
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 53375782
7,9-Dimethyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one
CID 10092142
4-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10338957
3-(4-Aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 10928775
2-(4-Aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 11025244
7,9-Dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydropyrido[2,3-b][1,4]diazepin-2-one
CID 11741454
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-methylbenzamide
CID 15949521
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 15950224
N-(5-(imidazo[1,2-a]pyrimidin-2-yl)-2-methylphenyl)-2-phenylacetamide
CID 16031808

Frequently Asked Questions

What is the IUPAC name of 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-(2-fluoro-5-methylphenyl)acetamide?
The IUPAC name of 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-(2-fluoro-5-methylphenyl)acetamide (CID 121265569) is 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-(2-fluoro-5-methylphenyl)acetamide.
What is the SMILES notation for 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-(2-fluoro-5-methylphenyl)acetamide?
The canonical SMILES for 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-(2-fluoro-5-methylphenyl)acetamide is Cc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1.
What is the InChIKey of 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-(2-fluoro-5-methylphenyl)acetamide?
The InChIKey is LASRAQPZEMLLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-14-5-10-19(25)15(11-14)12-21(31)29-16-6-8-17(9-7-16)30-20-4-2-3-18(20)22-23(30)24(26)28-13-27-22/h5-11,13H,2-4,12H2,1H3,(H,29,31)(H2,26,27,28).
What are the key properties of 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-(2-fluoro-5-methylphenyl)acetamide?
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-(2-fluoro-5-methylphenyl)acetamide has a molecular weight of 415.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-fluoro-5-methylphenyl)acetamide is sourced from PubChem (CID 121265569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).