1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine

C25H22N6 — CID 67349104

IUPAC1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine
SMILESCCc1nnc2ccc3nc(-c4ccccc4)c(-c4ccc(C5(N)CC5)cc4)nc3n12
InChIInChI=1S/C25H22N6/c1-2-20-29-30-21-13-12-19-24(31(20)21)28-23(22(27-19)16-6-4-3-5-7-16)17-8-10-18(11-9-17)25(26)14-15-25/h3-13H,2,14-15,26H2,1H3
InChIKeyFMKCASINXNQWHK-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.52
Rot. Bonds4

About 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine

1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine (PubChem CID 67349104) has the molecular formula C25H22N6 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine
PubChem CID67349104
Molecular FormulaC25H22N6
Molecular Weight406.49 g/mol
Exact Mass406.19
IUPAC Name1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine
SMILESCCc1nnc2ccc3nc(-c4ccccc4)c(-c4ccc(C5(N)CC5)cc4)nc3n12
InChIInChI=1S/C25H22N6/c1-2-20-29-30-21-13-12-19-24(31(20)21)28-23(22(27-19)16-6-4-3-5-7-16)17-8-10-18(11-9-17)25(26)14-15-25/h3-13H,2,14-15,26H2,1H3
InChIKeyFMKCASINXNQWHK-UHFFFAOYSA-N
XLogP4.52
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine with MolForge

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Related Compounds

1-[4-(1-methyl-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl)phenyl]cyclobutan-1-amine
CID 44548388
3-amino-1-cyclopropyl-3-[4-[3-(2-fluorophenyl)-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutan-1-ol
CID 44555781
7-[4-(1-aminocyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridine-1-carboxamide
CID 44549015
1-(11-chloro-12-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-N,N-dimethylmethanamine
CID 58229873
1-[4-(8-phenyl-1-pyridazin-4-yl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl)phenyl]cyclobutan-1-amine
CID 44547298
3-amino-3-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-1-methylcyclobutan-1-ol
CID 44547442
1-[4-[1-(5-cyclopropyl-1H-pyrazol-3-yl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-amine
CID 44548716
1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine
CID 163955466
3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol
CID 44547441
1-[4-(6-ethyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutan-1-amine
CID 70817988
3-amino-1-cyclopropyl-3-[4-[8-phenyl-1-(1,2,4-triazolidin-3-yl)-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]cyclobutan-1-ol
CID 90654084
1-[4-(2-ethyl-6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine
CID 46927249

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine?
The IUPAC name of 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine (CID 67349104) is 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine?
The canonical SMILES for 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine is CCc1nnc2ccc3nc(-c4ccccc4)c(-c4ccc(C5(N)CC5)cc4)nc3n12.
What is the InChIKey of 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine?
The InChIKey is FMKCASINXNQWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6/c1-2-20-29-30-21-13-12-19-24(31(20)21)28-23(22(27-19)16-6-4-3-5-7-16)17-8-10-18(11-9-17)25(26)14-15-25/h3-13H,2,14-15,26H2,1H3.
What are the key properties of 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine?
1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine has a molecular weight of 406.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethyl-11-phenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl)phenyl]cyclopropan-1-amine is sourced from PubChem (CID 67349104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).