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

C27H29ClN6O4 — CID 46207958

IUPAC4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C27H29ClN6O4/c1-33-11-9-18(10-12-33)30-24(35)16-7-8-20(22(13-16)37-3)31-27-29-14-19(28)25(32-27)38-21-6-4-5-17-15-34(2)26(36)23(17)21/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,30,35)(H,29,31,32)
InChIKeyZVSUJYVRACIWFZ-UHFFFAOYSA-N
MW537.02 g/mol
LogP4.08
Rot. Bonds7

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

4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46207958) has the molecular formula C27H29ClN6O4 and a molecular weight of 537.02 g/mol. Its IUPAC name is 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46207958
Molecular FormulaC27H29ClN6O4
Molecular Weight537.02 g/mol
Exact Mass536.19
IUPAC Name4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C27H29ClN6O4/c1-33-11-9-18(10-12-33)30-24(35)16-7-8-20(22(13-16)37-3)31-27-29-14-19(28)25(32-27)38-21-6-4-5-17-15-34(2)26(36)23(17)21/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,30,35)(H,29,31,32)
InChIKeyZVSUJYVRACIWFZ-UHFFFAOYSA-N
XLogP4.08
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
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CID 53325424
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CID 58522530
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 118286384
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CID 126482550
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46196526
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CID 46207827

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46207958) is 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZVSUJYVRACIWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O4/c1-33-11-9-18(10-12-33)30-24(35)16-7-8-20(22(13-16)37-3)31-27-29-14-19(28)25(32-27)38-21-6-4-5-17-15-34(2)26(36)23(17)21/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,30,35)(H,29,31,32).
What are the key properties of 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 537.02 g/mol, XLogP of 4.08, 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-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46207958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).