4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid

C29H31F3N8O5S — CID 69264684

IUPAC4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid
SMILESCn1c(N)nc2c(-c3cc(C(C)(C)C)on3)c(Nc3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N8O3S.C2HF3O2/c1-27(2,3)21-14-19(34-38-21)23-18(10-11-20-24(23)33-25(28)35(20)4)31-22-12-13-29-26(32-22)30-17-8-6-16(7-9-17)15-39(5,36)37;3-2(4,5)1(6)7/h6-14H,15H2,1-5H3,(H2,28,33)(H2,29,30,31,32);(H,6,7)
InChIKeySIAMWRMHISGGFE-UHFFFAOYSA-N
MW660.68 g/mol
LogP5.56
Rot. Bonds7

About 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid

4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69264684) has the molecular formula C29H31F3N8O5S and a molecular weight of 660.68 g/mol. Its IUPAC name is 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid
PubChem CID69264684
Molecular FormulaC29H31F3N8O5S
Molecular Weight660.68 g/mol
Exact Mass660.21
IUPAC Name4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid
SMILESCn1c(N)nc2c(-c3cc(C(C)(C)C)on3)c(Nc3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N8O3S.C2HF3O2/c1-27(2,3)21-14-19(34-38-21)23-18(10-11-20-24(23)33-25(28)35(20)4)31-22-12-13-29-26(32-22)30-17-8-6-16(7-9-17)15-39(5,36)37;3-2(4,5)1(6)7/h6-14H,15H2,1-5H3,(H2,28,33)(H2,29,30,31,32);(H,6,7)
InChIKeySIAMWRMHISGGFE-UHFFFAOYSA-N
XLogP5.56
TPSA191.15 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid (CID 69264684) is 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid is Cn1c(N)nc2c(-c3cc(C(C)(C)C)on3)c(Nc3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is SIAMWRMHISGGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S.C2HF3O2/c1-27(2,3)21-14-19(34-38-21)23-18(10-11-20-24(23)33-25(28)35(20)4)31-22-12-13-29-26(32-22)30-17-8-6-16(7-9-17)15-39(5,36)37;3-2(4,5)1(6)7/h6-14H,15H2,1-5H3,(H2,28,33)(H2,29,30,31,32);(H,6,7).
What are the key properties of 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 660.68 g/mol, XLogP of 5.56, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69264684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).