3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C28H31F3N6O4 — CID 58525373

IUPAC3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCNC(=O)Cc1cccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H31F3N6O4/c1-32-24(38)14-17-5-4-6-20(13-17)41-26-21(28(29,30)31)16-33-27(36-26)35-22-8-7-18(15-23(22)40-3)25(39)34-19-9-11-37(2)12-10-19/h4-8,13,15-16,19H,9-12,14H2,1-3H3,(H,32,38)(H,34,39)(H,33,35,36)
InChIKeyXMWNLSZRRMIIGD-UHFFFAOYSA-N
MW572.59 g/mol
LogP4.15
Rot. Bonds9

About 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58525373) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58525373
Molecular FormulaC28H31F3N6O4
Molecular Weight572.59 g/mol
Exact Mass572.24
IUPAC Name3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCNC(=O)Cc1cccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H31F3N6O4/c1-32-24(38)14-17-5-4-6-20(13-17)41-26-21(28(29,30)31)16-33-27(36-26)35-22-8-7-18(15-23(22)40-3)25(39)34-19-9-11-37(2)12-10-19/h4-8,13,15-16,19H,9-12,14H2,1-3H3,(H,32,38)(H,34,39)(H,33,35,36)
InChIKeyXMWNLSZRRMIIGD-UHFFFAOYSA-N
XLogP4.15
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bi 2536
CID 11364421
Ifebemtinib
CID 46207957
Tak-960
CID 53357478
Ro3280
CID 25015677
Narmafotinib
CID 60162119
4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
Gne-7915
CID 58539171
(4-{[4-(Cyclopropylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino}-2-Fluoro-5-Methoxyphenyl)(Morpholin-4-Yl)methanone
CID 71451847
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 58525373) is 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CNC(=O)Cc1cccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is XMWNLSZRRMIIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-32-24(38)14-17-5-4-6-20(13-17)41-26-21(28(29,30)31)16-33-27(36-26)35-22-8-7-18(15-23(22)40-3)25(39)34-19-9-11-37(2)12-10-19/h4-8,13,15-16,19H,9-12,14H2,1-3H3,(H,32,38)(H,34,39)(H,33,35,36).
What are the key properties of 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 572.59 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58525373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).