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

C30H35ClN6O4 — CID 134301546

IUPAC4-[[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
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3(C)C)n1
InChIInChI=1S/C30H35ClN6O4/c1-17-14-22(24(40-6)15-19(17)26(38)33-18-10-12-36(4)13-11-18)34-29-32-16-21(31)27(35-29)41-23-9-7-8-20-25(23)28(39)37(5)30(20,2)3/h7-9,14-16,18H,10-13H2,1-6H3,(H,33,38)(H,32,34,35)
InChIKeyQSQWWEQNYAWVAL-UHFFFAOYSA-N
MW579.10 g/mol
LogP5.13
Rot. Bonds7

About 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

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 (PubChem CID 134301546) has the molecular formula C30H35ClN6O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID134301546
Molecular FormulaC30H35ClN6O4
Molecular Weight579.10 g/mol
Exact Mass578.24
IUPAC Name4-[[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
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3(C)C)n1
InChIInChI=1S/C30H35ClN6O4/c1-17-14-22(24(40-6)15-19(17)26(38)33-18-10-12-36(4)13-11-18)34-29-32-16-21(31)27(35-29)41-23-9-7-8-20-25(23)28(39)37(5)30(20,2)3/h7-9,14-16,18H,10-13H2,1-6H3,(H,33,38)(H,32,34,35)
InChIKeyQSQWWEQNYAWVAL-UHFFFAOYSA-N
XLogP5.13
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 172634225
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-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-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide
CID 166798080
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90839887
2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58522666
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
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
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
4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 134301586
7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
CID 176733333
3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 176733196

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)NC2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3(C)C)n1.
What is the InChIKey of 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?
The InChIKey is QSQWWEQNYAWVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O4/c1-17-14-22(24(40-6)15-19(17)26(38)33-18-10-12-36(4)13-11-18)34-29-32-16-21(31)27(35-29)41-23-9-7-8-20-25(23)28(39)37(5)30(20,2)3/h7-9,14-16,18H,10-13H2,1-6H3,(H,33,38)(H,32,34,35).
What are the key properties of 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?
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 has a molecular weight of 579.10 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134301546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).