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

C28H29Cl2FN6O4 — CID 46207827

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

2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide (PubChem CID 46207827) has the molecular formula C28H29Cl2FN6O4 and a molecular weight of 603.48 g/mol. Its IUPAC name is 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide
• PubChem CID: 46207827
• Molecular Formula: C28H29Cl2FN6O4
• Molecular Weight: 603.48 g/mol
• Exact Mass: 602.16
• IUPAC Name: 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide
• SMILES: COc1cc(C(=O)N[C@H]2CCN(C)C[C@H]2F)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@@H]3C)n1
• InChI: InChI=1S/C28H29Cl2FN6O4/c1-14-15-6-5-7-22(24(15)27(39)37(14)3)41-26-18(30)12-32-28(35-26)34-21-11-17(29)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
• InChIKey: LCLJUGQQFWCBGK-XMCHAPAWSA-N
• XLogP: 5.25
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.48
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide?

The IUPAC name of 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide (CID 46207827) is 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide.

What is the SMILES notation for 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide?

The canonical SMILES for 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-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(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@@H]3C)n1.

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

The InChIKey is LCLJUGQQFWCBGK-XMCHAPAWSA-N. The full InChI is InChI=1S/C28H29Cl2FN6O4/c1-14-15-6-5-7-22(24(15)27(39)37(14)3)41-26-18(30)12-32-28(35-26)34-21-11-17(29)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 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide?

2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide has a molecular weight of 603.48 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxybenzamide is sourced from PubChem (CID 46207827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).