2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide

C27H28Cl2N6O5 — CID 70886828

IUPAC2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)C[C@@H]2OC)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)NC3)n1
InChIInChI=1S/C27H28Cl2N6O5/c1-35-8-7-18(22(13-35)39-3)32-24(36)15-9-21(38-2)19(10-16(15)28)33-27-31-12-17(29)26(34-27)40-20-6-4-5-14-11-30-25(37)23(14)20/h4-6,9-10,12,18,22H,7-8,11,13H2,1-3H3,(H,30,37)(H,32,36)(H,31,33,34)/t18?,22-/m0/s1
InChIKeyZBYODWJREFHINA-YSYXNDDBSA-N
MW587.46 g/mol
LogP4.02
Rot. Bonds8

About 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide

2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide (PubChem CID 70886828) has the molecular formula C27H28Cl2N6O5 and a molecular weight of 587.46 g/mol. Its IUPAC name is 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide
PubChem CID70886828
Molecular FormulaC27H28Cl2N6O5
Molecular Weight587.46 g/mol
Exact Mass586.15
IUPAC Name2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)C[C@@H]2OC)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)NC3)n1
InChIInChI=1S/C27H28Cl2N6O5/c1-35-8-7-18(22(13-35)39-3)32-24(36)15-9-21(38-2)19(10-16(15)28)33-27-31-12-17(29)26(34-27)40-20-6-4-5-14-11-30-25(37)23(14)20/h4-6,9-10,12,18,22H,7-8,11,13H2,1-3H3,(H,30,37)(H,32,36)(H,31,33,34)/t18?,22-/m0/s1
InChIKeyZBYODWJREFHINA-YSYXNDDBSA-N
XLogP4.02
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.46
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-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

2-chloro-4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
CID 76812043
4-[[5-chloro-4-[(1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide
CID 143998915
2-chloro-4-[[4-[(1,1-dimethyl-3-oxo-2H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
CID 70886859
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
CID 91487960
4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-2-methylbenzamide
CID 58522604
2-chloro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522527
2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522613
2-chloro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[5-(trifluoromethyl)-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]benzamide
CID 158804489
4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide
CID 134301305
4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide
CID 134301414
4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 134301546
2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide
CID 70671332

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide?
The IUPAC name of 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide (CID 70886828) is 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide is COc1cc(C(=O)NC2CCN(C)C[C@@H]2OC)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)NC3)n1.
What is the InChIKey of 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide?
The InChIKey is ZBYODWJREFHINA-YSYXNDDBSA-N. The full InChI is InChI=1S/C27H28Cl2N6O5/c1-35-8-7-18(22(13-35)39-3)32-24(36)15-9-21(38-2)19(10-16(15)28)33-27-31-12-17(29)26(34-27)40-20-6-4-5-14-11-30-25(37)23(14)20/h4-6,9-10,12,18,22H,7-8,11,13H2,1-3H3,(H,30,37)(H,32,36)(H,31,33,34)/t18?,22-/m0/s1.
What are the key properties of 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide?
2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide has a molecular weight of 587.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide is sourced from PubChem (CID 70886828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).