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

C33H38F3N9O2 — CID 155318667

IUPAC3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2cc(C)c(NC(=O)c3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H38F3N9O2/c1-4-43-9-11-44(12-10-43)19-23-13-21(2)28(17-27(23)33(34,35)36)42-31(46)22-14-25(16-26(15-22)47-3)41-32-37-7-8-45(32)30-18-29(38-20-39-30)40-24-5-6-24/h7-8,13-18,20,24H,4-6,9-12,19H2,1-3H3,(H,37,41)(H,42,46)(H,38,39,40)
InChIKeyJQNGFXNHXDXERC-UHFFFAOYSA-N
MW649.72 g/mol
LogP5.71
Rot. Bonds11

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

3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide (PubChem CID 155318667) has the molecular formula C33H38F3N9O2 and a molecular weight of 649.72 g/mol. Its IUPAC name is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide
PubChem CID155318667
Molecular FormulaC33H38F3N9O2
Molecular Weight649.72 g/mol
Exact Mass649.31
IUPAC Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2cc(C)c(NC(=O)c3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H38F3N9O2/c1-4-43-9-11-44(12-10-43)19-23-13-21(2)28(17-27(23)33(34,35)36)42-31(46)22-14-25(16-26(15-22)47-3)41-32-37-7-8-45(32)30-18-29(38-20-39-30)40-24-5-6-24/h7-8,13-18,20,24H,4-6,9-12,19H2,1-3H3,(H,37,41)(H,42,46)(H,38,39,40)
InChIKeyJQNGFXNHXDXERC-UHFFFAOYSA-N
XLogP5.71
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide (CID 155318667) is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide.
What is the SMILES notation for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The canonical SMILES for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide is CCN1CCN(Cc2cc(C)c(NC(=O)c3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The InChIKey is JQNGFXNHXDXERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N9O2/c1-4-43-9-11-44(12-10-43)19-23-13-21(2)28(17-27(23)33(34,35)36)42-31(46)22-14-25(16-26(15-22)47-3)41-32-37-7-8-45(32)30-18-29(38-20-39-30)40-24-5-6-24/h7-8,13-18,20,24H,4-6,9-12,19H2,1-3H3,(H,37,41)(H,42,46)(H,38,39,40).
What are the key properties of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide?
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide has a molecular weight of 649.72 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-5-(trifluoromethyl)phenyl]-5-methoxybenzamide is sourced from PubChem (CID 155318667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).