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

C28H30ClFN6O4 — CID 58522604

About 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

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 (PubChem CID 58522604) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58522604
• Molecular Formula: C28H30ClFN6O4
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.20
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)N[C@H]2CCN(C)C[C@H]2F)c(C)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1
• InChI: InChI=1S/C28H30ClFN6O4/c1-15-10-21(23(39-4)11-17(15)25(37)32-20-8-9-35(2)14-19(20)30)33-28-31-12-18(29)26(34-28)40-22-7-5-6-16-13-36(3)27(38)24(16)22/h5-7,10-12,19-20H,8-9,13-14H2,1-4H3,(H,32,37)(H,31,33,34)/t19-,20+/m1/s1
• InChIKey: QXWFIOPKELPUBS-UXHICEINSA-N
• XLogP: 4.34
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-2-methylbenzamide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)N[C@H]2CCN(C)C[C@H]2F)c(C)cc1Nc1ncc(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]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-2-methylbenzamide?

The InChIKey is QXWFIOPKELPUBS-UXHICEINSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-15-10-21(23(39-4)11-17(15)25(37)32-20-8-9-35(2)14-19(20)30)33-28-31-12-18(29)26(34-28)40-22-7-5-6-16-13-36(3)27(38)24(16)22/h5-7,10-12,19-20H,8-9,13-14H2,1-4H3,(H,32,37)(H,31,33,34)/t19-,20+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 569.04 g/mol, XLogP of 4.34, 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]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-2-methylbenzamide is sourced from PubChem (CID 58522604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).