3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C56H55ClF6N16O4 — CID 162574266

IUPAC3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2Nc2nccn2-c2cc(NCCN3CCOCC3)ncn2)cn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C56H55ClF6N16O4/c1-35-5-6-37(51(80)71-40-4-2-3-39(28-40)55(58,59)60)26-45(35)74-54-73-42(32-79(54)50-31-48(68-34-70-50)65-12-15-77-19-23-83-24-20-77)25-36-7-8-38(52(81)72-41-9-10-44(57)43(29-41)56(61,62)63)27-46(36)75-53-66-13-16-78(53)49-30-47(67-33-69-49)64-11-14-76-17-21-82-22-18-76/h2-10,13,16,26-34H,11-12,14-15,17-25H2,1H3,(H,66,75)(H,71,80)(H,72,81)(H,73,74)(H,64,67,69)(H,65,68,70)
InChIKeyRUQRUNZRHPRZOB-UHFFFAOYSA-N
MW1165.60 g/mol
LogP9.71
Rot. Bonds20

About 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 162574266) has the molecular formula C56H55ClF6N16O4 and a molecular weight of 1165.60 g/mol. Its IUPAC name is 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID162574266
Molecular FormulaC56H55ClF6N16O4
Molecular Weight1165.60 g/mol
Exact Mass1164.42
IUPAC Name3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2Nc2nccn2-c2cc(NCCN3CCOCC3)ncn2)cn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C56H55ClF6N16O4/c1-35-5-6-37(51(80)71-40-4-2-3-39(28-40)55(58,59)60)26-45(35)74-54-73-42(32-79(54)50-31-48(68-34-70-50)65-12-15-77-19-23-83-24-20-77)25-36-7-8-38(52(81)72-41-9-10-44(57)43(29-41)56(61,62)63)27-46(36)75-53-66-13-16-78(53)49-30-47(67-33-69-49)64-11-14-76-17-21-82-22-18-76/h2-10,13,16,26-34H,11-12,14-15,17-25H2,1H3,(H,66,75)(H,71,80)(H,72,81)(H,73,74)(H,64,67,69)(H,65,68,70)
InChIKeyRUQRUNZRHPRZOB-UHFFFAOYSA-N
XLogP9.71
TPSA218.46 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001165.60
LogP ≤ 59.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]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-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 162574266) is 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2Nc2nccn2-c2cc(NCCN3CCOCC3)ncn2)cn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RUQRUNZRHPRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55ClF6N16O4/c1-35-5-6-37(51(80)71-40-4-2-3-39(28-40)55(58,59)60)26-45(35)74-54-73-42(32-79(54)50-31-48(68-34-70-50)65-12-15-77-19-23-83-24-20-77)25-36-7-8-38(52(81)72-41-9-10-44(57)43(29-41)56(61,62)63)27-46(36)75-53-66-13-16-78(53)49-30-47(67-33-69-49)64-11-14-76-17-21-82-22-18-76/h2-10,13,16,26-34H,11-12,14-15,17-25H2,1H3,(H,66,75)(H,71,80)(H,72,81)(H,73,74)(H,64,67,69)(H,65,68,70).
What are the key properties of 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1165.60 g/mol, XLogP of 9.71, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162574266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).