3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide

C28H29F3N6O5 — CID 58522553

IUPAC3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(OC)C3)n1
InChIInChI=1S/C28H29F3N6O5/c1-36-11-5-7-18(15-36)33-24(38)16-9-10-20(22(12-16)40-2)34-27-32-13-19(28(29,30)31)25(35-27)42-21-8-4-6-17-14-37(41-3)26(39)23(17)21/h4,6,8-10,12-13,18H,5,7,11,14-15H2,1-3H3,(H,33,38)(H,32,34,35)/t18-/m1/s1
InChIKeyRVMJPIUXLCRVTH-GOSISDBHSA-N
MW586.57 g/mol
LogP4.38
Rot. Bonds8

About 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide

3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide (PubChem CID 58522553) has the molecular formula C28H29F3N6O5 and a molecular weight of 586.57 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
PubChem CID58522553
Molecular FormulaC28H29F3N6O5
Molecular Weight586.57 g/mol
Exact Mass586.22
IUPAC Name3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(OC)C3)n1
InChIInChI=1S/C28H29F3N6O5/c1-36-11-5-7-18(15-36)33-24(38)16-9-10-20(22(12-16)40-2)34-27-32-13-19(28(29,30)31)25(35-27)42-21-8-4-6-17-14-37(41-3)26(39)23(17)21/h4,6,8-10,12-13,18H,5,7,11,14-15H2,1-3H3,(H,33,38)(H,32,34,35)/t18-/m1/s1
InChIKeyRVMJPIUXLCRVTH-GOSISDBHSA-N
XLogP4.38
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide with MolForge

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Related Compounds

Ifebemtinib
CID 46207957
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 26
CID 57340674
[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
[2,5-Dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71457164
[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286391
2-(2,6-Dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione
CID 146552504
3-Methoxy-N-(1-methylpiperidin-4-yl)-4-((4-((3-oxo-2,3-dihydro-1H-inden-4-yl)oxy)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide
CID 58522530
(5-Methoxy-2-methyl-4-(4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)(morpholino)methanone
CID 71451846
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one
CID 71451850
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 118152442
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 118286384
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286387

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide?
The IUPAC name of 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide (CID 58522553) is 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide is COc1cc(C(=O)N[C@@H]2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(OC)C3)n1.
What is the InChIKey of 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide?
The InChIKey is RVMJPIUXLCRVTH-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29F3N6O5/c1-36-11-5-7-18(15-36)33-24(38)16-9-10-20(22(12-16)40-2)34-27-32-13-19(28(29,30)31)25(35-27)42-21-8-4-6-17-14-37(41-3)26(39)23(17)21/h4,6,8-10,12-13,18H,5,7,11,14-15H2,1-3H3,(H,33,38)(H,32,34,35)/t18-/m1/s1.
What are the key properties of 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide?
3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide has a molecular weight of 586.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide is sourced from PubChem (CID 58522553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).