4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide

C28H29ClF2N6O4 — CID 58522572

IUPAC4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCN(C)C[C@H]2F)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@@H]3C)n1
InChIInChI=1S/C28H29ClF2N6O4/c1-14-15-6-5-7-22(24(15)27(39)37(14)3)41-26-17(29)12-32-28(35-26)34-21-11-18(30)16(10-23(21)40-4)25(38)33-20-8-9-36(2)13-19(20)31/h5-7,10-12,14,19-20H,8-9,13H2,1-4H3,(H,33,38)(H,32,34,35)/t14-,19-,20+/m1/s1
InChIKeyGXZIIUFTWRYLBH-XMCHAPAWSA-N
MW587.03 g/mol
LogP4.73
Rot. Bonds7

About 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide

4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide (PubChem CID 58522572) has the molecular formula C28H29ClF2N6O4 and a molecular weight of 587.03 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide
PubChem CID58522572
Molecular FormulaC28H29ClF2N6O4
Molecular Weight587.03 g/mol
Exact Mass586.19
IUPAC Name4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCN(C)C[C@H]2F)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@@H]3C)n1
InChIInChI=1S/C28H29ClF2N6O4/c1-14-15-6-5-7-22(24(15)27(39)37(14)3)41-26-17(29)12-32-28(35-26)34-21-11-18(30)16(10-23(21)40-4)25(38)33-20-8-9-36(2)13-19(20)31/h5-7,10-12,14,19-20H,8-9,13H2,1-4H3,(H,33,38)(H,32,34,35)/t14-,19-,20+/m1/s1
InChIKeyGXZIIUFTWRYLBH-XMCHAPAWSA-N
XLogP4.73
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.03
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide?
The IUPAC name of 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide (CID 58522572) is 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide.
What is the SMILES notation for 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide?
The canonical SMILES for 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide is COc1cc(C(=O)N[C@H]2CCN(C)C[C@H]2F)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@@H]3C)n1.
What is the InChIKey of 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide?
The InChIKey is GXZIIUFTWRYLBH-XMCHAPAWSA-N. The full InChI is InChI=1S/C28H29ClF2N6O4/c1-14-15-6-5-7-22(24(15)27(39)37(14)3)41-26-17(29)12-32-28(35-26)34-21-11-18(30)16(10-23(21)40-4)25(38)33-20-8-9-36(2)13-19(20)31/h5-7,10-12,14,19-20H,8-9,13H2,1-4H3,(H,33,38)(H,32,34,35)/t14-,19-,20+/m1/s1.
What are the key properties of 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide?
4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide has a molecular weight of 587.03 g/mol, XLogP of 4.73, 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-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide is sourced from PubChem (CID 58522572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).