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

C34H34F3N9O2 — CID 24743122

IUPAC3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NCCN5CCOCC5)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H34F3N9O2/c1-22-5-6-26(43-33(47)24-14-25(34(35,36)37)16-27(15-24)46-19-23(2)42-21-46)17-29(22)44-32-28(4-3-7-39-32)30-18-31(41-20-40-30)38-8-9-45-10-12-48-13-11-45/h3-7,14-21H,8-13H2,1-2H3,(H,39,44)(H,43,47)(H,38,40,41)
InChIKeyMERFFENWYUCYNE-UHFFFAOYSA-N
MW657.70 g/mol
LogP6.10
Rot. Bonds10

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

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 24743122) has the molecular formula C34H34F3N9O2 and a molecular weight of 657.70 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID24743122
Molecular FormulaC34H34F3N9O2
Molecular Weight657.70 g/mol
Exact Mass657.28
IUPAC Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NCCN5CCOCC5)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H34F3N9O2/c1-22-5-6-26(43-33(47)24-14-25(34(35,36)37)16-27(15-24)46-19-23(2)42-21-46)17-29(22)44-32-28(4-3-7-39-32)30-18-31(41-20-40-30)38-8-9-45-10-12-48-13-11-45/h3-7,14-21H,8-13H2,1-2H3,(H,39,44)(H,43,47)(H,38,40,41)
InChIKeyMERFFENWYUCYNE-UHFFFAOYSA-N
XLogP6.10
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 24743122) is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NCCN5CCOCC5)ncn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MERFFENWYUCYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N9O2/c1-22-5-6-26(43-33(47)24-14-25(34(35,36)37)16-27(15-24)46-19-23(2)42-21-46)17-29(22)44-32-28(4-3-7-39-32)30-18-31(41-20-40-30)38-8-9-45-10-12-48-13-11-45/h3-7,14-21H,8-13H2,1-2H3,(H,39,44)(H,43,47)(H,38,40,41).
What are the key properties of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide?
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 657.70 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24743122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).