3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C54H46F6N16O2 — CID 145004817

IUPAC3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(Cc4cn(-c5cc(NC6CC6)ncn5)c(Nc5cc(C(=O)Nc6cccc(C(F)(F)F)c6)ccc5C)n4)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C54H46F6N16O2/c1-30-6-7-33(49(77)69-39-5-3-4-35(19-39)53(55,56)57)17-43(30)72-52-71-41(26-76(52)48-24-46(63-28-65-48)68-38-12-13-38)16-32-8-9-34(50(78)70-40-20-36(54(58,59)60)21-42(22-40)74-25-31(2)66-29-74)18-44(32)73-51-61-14-15-75(51)47-23-45(62-27-64-47)67-37-10-11-37/h3-9,14-15,17-29,37-38H,10-13,16H2,1-2H3,(H,61,73)(H,69,77)(H,70,78)(H,71,72)(H,62,64,67)(H,63,65,68)
InChIKeyNJJCEEAAKAIGAS-UHFFFAOYSA-N
MW1065.06 g/mol
LogP11.21
Rot. Bonds17

About 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 145004817) has the molecular formula C54H46F6N16O2 and a molecular weight of 1065.06 g/mol. Its IUPAC name is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID145004817
Molecular FormulaC54H46F6N16O2
Molecular Weight1065.06 g/mol
Exact Mass1064.39
IUPAC Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(Cc4cn(-c5cc(NC6CC6)ncn5)c(Nc5cc(C(=O)Nc6cccc(C(F)(F)F)c6)ccc5C)n4)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C54H46F6N16O2/c1-30-6-7-33(49(77)69-39-5-3-4-35(19-39)53(55,56)57)17-43(30)72-52-71-41(26-76(52)48-24-46(63-28-65-48)68-38-12-13-38)16-32-8-9-34(50(78)70-40-20-36(54(58,59)60)21-42(22-40)74-25-31(2)66-29-74)18-44(32)73-51-61-14-15-75(51)47-23-45(62-27-64-47)67-37-10-11-37/h3-9,14-15,17-29,37-38H,10-13,16H2,1-2H3,(H,61,73)(H,69,77)(H,70,78)(H,71,72)(H,62,64,67)(H,63,65,68)
InChIKeyNJJCEEAAKAIGAS-UHFFFAOYSA-N
XLogP11.21
TPSA211.34 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.06
LogP ≤ 511.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 145004817) is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(Cc4cn(-c5cc(NC6CC6)ncn5)c(Nc5cc(C(=O)Nc6cccc(C(F)(F)F)c6)ccc5C)n4)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NJJCEEAAKAIGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46F6N16O2/c1-30-6-7-33(49(77)69-39-5-3-4-35(19-39)53(55,56)57)17-43(30)72-52-71-41(26-76(52)48-24-46(63-28-65-48)68-38-12-13-38)16-32-8-9-34(50(78)70-40-20-36(54(58,59)60)21-42(22-40)74-25-31(2)66-29-74)18-44(32)73-51-61-14-15-75(51)47-23-45(62-27-64-47)67-37-10-11-37/h3-9,14-15,17-29,37-38H,10-13,16H2,1-2H3,(H,61,73)(H,69,77)(H,70,78)(H,71,72)(H,62,64,67)(H,63,65,68).
What are the key properties of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1065.06 g/mol, XLogP of 11.21, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-4-[[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 145004817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).