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

C53H47Cl2F6N15O3 — CID 87297850

IUPAC4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCC1=C(C=C(C=C1)NC(=O)C2=C(C(=C(C=C2)Cl)C(F)(F)F)C3=C(C(=CC(=C3)C(=O)NC4=CC(=C(C=C4)C)NC5=NC=CN5C6=NC=NC(=C6)NC7CC7)C(F)(F)F)Cl)NC8=NC=CN8C9=NC=NC(=C9)NCCN1CCOCC1
InChIInChI=1S/C53H47Cl2F6N15O3/c1-29-3-5-33(23-39(29)72-51-64-13-16-76(51)44-26-42(66-28-68-44)69-32-7-8-32)70-48(77)31-21-36(47(55)37(22-31)52(56,57)58)45-35(9-10-38(54)46(45)53(59,60)61)49(78)71-34-6-4-30(2)40(24-34)73-50-63-12-15-75(50)43-25-41(65-27-67-43)62-11-14-74-17-19-79-20-18-74/h3-6,9-10,12-13,15-16,21-28,32H,7-8,11,14,17-20H2,1-2H3,(H,63,73)(H,64,72)(H,70,77)(H,71,78)(H,62,65,67)(H,66,68,69)
InChIKeyRLIVMYKPBUJPEO-UHFFFAOYSA-N
MW1126.90 g/mol
LogP10.30
Rot. Bonds17

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

4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87297850) has the molecular formula C53H47Cl2F6N15O3 and a molecular weight of 1126.90 g/mol. Its IUPAC name is 4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID87297850
Molecular FormulaC53H47Cl2F6N15O3
Molecular Weight1126.90 g/mol
Exact Mass1125.33
IUPAC Name4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCC1=C(C=C(C=C1)NC(=O)C2=C(C(=C(C=C2)Cl)C(F)(F)F)C3=C(C(=CC(=C3)C(=O)NC4=CC(=C(C=C4)C)NC5=NC=CN5C6=NC=NC(=C6)NC7CC7)C(F)(F)F)Cl)NC8=NC=CN8C9=NC=NC(=C9)NCCN1CCOCC1
InChIInChI=1S/C53H47Cl2F6N15O3/c1-29-3-5-33(23-39(29)72-51-64-13-16-76(51)44-26-42(66-28-68-44)69-32-7-8-32)70-48(77)31-21-36(47(55)37(22-31)52(56,57)58)45-35(9-10-38(54)46(45)53(59,60)61)49(78)71-34-6-4-30(2)40(24-34)73-50-63-12-15-75(50)43-25-41(65-27-67-43)62-11-14-74-17-19-79-20-18-74/h3-6,9-10,12-13,15-16,21-28,32H,7-8,11,14,17-20H2,1-2H3,(H,63,73)(H,64,72)(H,70,77)(H,71,78)(H,62,65,67)(H,66,68,69)
InChIKeyRLIVMYKPBUJPEO-UHFFFAOYSA-N
XLogP10.30
TPSA206.00 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms79
Complexity1990

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.90
LogP ≤ 510.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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

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Related Compounds

N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 11519761
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 11534731
n-[4-Methyl-3-(1-{6-[4-(2-morpholin-4-yl-ethyl)-phenylamino]-pyrimidin-4-yl}-1h-imidazol-2-ylamino)-phenyl]-3-trifluoromethyl-benzamide
CID 11578251
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 11585046
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 11592399
N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 11692485
4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyridin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 24743044
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-2-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 58973063
4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 58973074
N-[4-methyl-3-[[1-[6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 58973087
4-chloro-N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 58973120
4-chloro-N-[4-methyl-3-[[1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 58973134

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 87297850) is 4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CC1=C(C=C(C=C1)NC(=O)C2=C(C(=C(C=C2)Cl)C(F)(F)F)C3=C(C(=CC(=C3)C(=O)NC4=CC(=C(C=C4)C)NC5=NC=CN5C6=NC=NC(=C6)NC7CC7)C(F)(F)F)Cl)NC8=NC=CN8C9=NC=NC(=C9)NCCN1CCOCC1.
What is the InChIKey of 4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RLIVMYKPBUJPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47Cl2F6N15O3/c1-29-3-5-33(23-39(29)72-51-64-13-16-76(51)44-26-42(66-28-68-44)69-32-7-8-32)70-48(77)31-21-36(47(55)37(22-31)52(56,57)58)45-35(9-10-38(54)46(45)53(59,60)61)49(78)71-34-6-4-30(2)40(24-34)73-50-63-12-15-75(50)43-25-41(65-27-67-43)62-11-14-74-17-19-79-20-18-74/h3-6,9-10,12-13,15-16,21-28,32H,7-8,11,14,17-20H2,1-2H3,(H,63,73)(H,64,72)(H,70,77)(H,71,78)(H,62,65,67)(H,66,68,69).
What are the key properties of 4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1126.90 g/mol, XLogP of 10.30, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-chloro-5-[[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamoyl]-3-(trifluoromethyl)phenyl]-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87297850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).