3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide

C33H35F3N10O2 — CID 69483605

IUPAC3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cn(-c2cc(CC(F)(F)F)cc(C(=O)Nc3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)c2)cn1
InChIInChI=1S/C33H35F3N10O2/c1-22-3-4-26(42-31(47)25-13-24(18-33(34,35)36)14-27(15-25)45-19-23(2)41-21-45)16-28(22)43-32-38-6-8-46(32)30-17-29(39-20-40-30)37-5-7-44-9-11-48-12-10-44/h3-4,6,8,13-17,19-21H,5,7,9-12,18H2,1-2H3,(H,38,43)(H,42,47)(H,37,39,40)
InChIKeyNEABSJHQWORMAB-UHFFFAOYSA-N
MW660.71 g/mol
LogP5.31
Rot. Bonds11

About 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide (PubChem CID 69483605) has the molecular formula C33H35F3N10O2 and a molecular weight of 660.71 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide
PubChem CID69483605
Molecular FormulaC33H35F3N10O2
Molecular Weight660.71 g/mol
Exact Mass660.29
IUPAC Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cn(-c2cc(CC(F)(F)F)cc(C(=O)Nc3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)c2)cn1
InChIInChI=1S/C33H35F3N10O2/c1-22-3-4-26(42-31(47)25-13-24(18-33(34,35)36)14-27(15-25)45-19-23(2)41-21-45)16-28(22)43-32-38-6-8-46(32)30-17-29(39-20-40-30)37-5-7-44-9-11-48-12-10-44/h3-4,6,8,13-17,19-21H,5,7,9-12,18H2,1-2H3,(H,38,43)(H,42,47)(H,37,39,40)
InChIKeyNEABSJHQWORMAB-UHFFFAOYSA-N
XLogP5.31
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide (CID 69483605) is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide is Cc1cn(-c2cc(CC(F)(F)F)cc(C(=O)Nc3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)c2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NEABSJHQWORMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N10O2/c1-22-3-4-26(42-31(47)25-13-24(18-33(34,35)36)14-27(15-25)45-19-23(2)41-21-45)16-28(22)43-32-38-6-8-46(32)30-17-29(39-20-40-30)37-5-7-44-9-11-48-12-10-44/h3-4,6,8,13-17,19-21H,5,7,9-12,18H2,1-2H3,(H,38,43)(H,42,47)(H,37,39,40).
What are the key properties of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide?
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 660.71 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 69483605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).