3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C27H28F3N5O3 — CID 44525313

IUPAC3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc(-c3cc(-c4cccc(CCN5CCOCC5)c4)cnc3N)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N5O.C2HF3O2/c1-17-5-6-22-23(13-17)29-25(28-22)21-15-20(16-27-24(21)26)19-4-2-3-18(14-19)7-8-30-9-11-31-12-10-30;3-2(4,5)1(6)7/h2-6,13-16H,7-12H2,1H3,(H2,26,27)(H,28,29);(H,6,7)
InChIKeyUCVMXNBKNGOWLD-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.69
Rot. Bonds5

About 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44525313) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44525313
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc(-c3cc(-c4cccc(CCN5CCOCC5)c4)cnc3N)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N5O.C2HF3O2/c1-17-5-6-22-23(13-17)29-25(28-22)21-15-20(16-27-24(21)26)19-4-2-3-18(14-19)7-8-30-9-11-31-12-10-30;3-2(4,5)1(6)7/h2-6,13-16H,7-12H2,1H3,(H2,26,27)(H,28,29);(H,6,7)
InChIKeyUCVMXNBKNGOWLD-UHFFFAOYSA-N
XLogP4.69
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 44525313) is 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc2nc(-c3cc(-c4cccc(CCN5CCOCC5)c4)cnc3N)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UCVMXNBKNGOWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O.C2HF3O2/c1-17-5-6-22-23(13-17)29-25(28-22)21-15-20(16-27-24(21)26)19-4-2-3-18(14-19)7-8-30-9-11-31-12-10-30;3-2(4,5)1(6)7/h2-6,13-16H,7-12H2,1H3,(H2,26,27)(H,28,29);(H,6,7).
What are the key properties of 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 527.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1H-benzimidazol-2-yl)-5-[3-(2-morpholin-4-ylethyl)phenyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).