4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C29H22F4N8O2 — CID 86300819

IUPAC4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(Nc2ccc(-c3ccc4nc5c(n4c3)CCNC5)cc2)nc1-n1cnc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H21FN8.C2HF3O2/c28-20-13-30-27(34-26(20)36-16-31-21-3-1-2-4-23(21)36)32-19-8-5-17(6-9-19)18-7-10-25-33-22-14-29-12-11-24(22)35(25)15-18;3-2(4,5)1(6)7/h1-10,13,15-16,29H,11-12,14H2,(H,30,32,34);(H,6,7)
InChIKeyWDMOOKSMFJAJRG-UHFFFAOYSA-N
MW590.54 g/mol
LogP5.29
Rot. Bonds4

About 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 86300819) has the molecular formula C29H22F4N8O2 and a molecular weight of 590.54 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID86300819
Molecular FormulaC29H22F4N8O2
Molecular Weight590.54 g/mol
Exact Mass590.18
IUPAC Name4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(Nc2ccc(-c3ccc4nc5c(n4c3)CCNC5)cc2)nc1-n1cnc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H21FN8.C2HF3O2/c28-20-13-30-27(34-26(20)36-16-31-21-3-1-2-4-23(21)36)32-19-8-5-17(6-9-19)18-7-10-25-33-22-14-29-12-11-24(22)35(25)15-18;3-2(4,5)1(6)7/h1-10,13,15-16,29H,11-12,14H2,(H,30,32,34);(H,6,7)
InChIKeyWDMOOKSMFJAJRG-UHFFFAOYSA-N
XLogP5.29
TPSA122.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.54
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 86300819) is 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Fc1cnc(Nc2ccc(-c3ccc4nc5c(n4c3)CCNC5)cc2)nc1-n1cnc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WDMOOKSMFJAJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8.C2HF3O2/c28-20-13-30-27(34-26(20)36-16-31-21-3-1-2-4-23(21)36)32-19-8-5-17(6-9-19)18-7-10-25-33-22-14-29-12-11-24(22)35(25)15-18;3-2(4,5)1(6)7/h1-10,13,15-16,29H,11-12,14H2,(H,30,32,34);(H,6,7).
What are the key properties of 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 590.54 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-5-fluoro-N-[4-(1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86300819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).