2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide

C27H29Cl2FN6O4 — CID 134301377

About 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide

2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide (PubChem CID 134301377) has the molecular formula C27H29Cl2FN6O4 and a molecular weight of 591.47 g/mol. Its IUPAC name is 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide
• PubChem CID: 134301377
• Molecular Formula: C27H29Cl2FN6O4
• Molecular Weight: 591.47 g/mol
• Exact Mass: 590.16
• IUPAC Name: 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide
• SMILES: CCc1cccc(Oc2nc(Nc3cc(Cl)c(C(=O)N[C@H]4CCNC[C@H]4F)cc3OC)ncc2Cl)c1C(=O)NC
• InChI: InChI=1S/C27H29Cl2FN6O4/c1-4-14-6-5-7-21(23(14)25(38)31-2)40-26-17(29)12-33-27(36-26)35-20-11-16(28)15(10-22(20)39-3)24(37)34-19-8-9-32-13-18(19)30/h5-7,10-12,18-19,32H,4,8-9,13H2,1-3H3,(H,31,38)(H,34,37)(H,33,35,36)/t18-,19+/m1/s1
• InChIKey: PYMVCQFUNLBOIW-MOPGFXCFSA-N
• XLogP: 4.68
• TPSA: 126.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide?

The IUPAC name of 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide (CID 134301377) is 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide.

What is the SMILES notation for 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide?

The canonical SMILES for 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide is CCc1cccc(Oc2nc(Nc3cc(Cl)c(C(=O)N[C@H]4CCNC[C@H]4F)cc3OC)ncc2Cl)c1C(=O)NC.

What is the InChIKey of 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide?

The InChIKey is PYMVCQFUNLBOIW-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H29Cl2FN6O4/c1-4-14-6-5-7-21(23(14)25(38)31-2)40-26-17(29)12-33-27(36-26)35-20-11-16(28)15(10-22(20)39-3)24(37)34-19-8-9-32-13-18(19)30/h5-7,10-12,18-19,32H,4,8-9,13H2,1-3H3,(H,31,38)(H,34,37)(H,33,35,36)/t18-,19+/m1/s1.

What are the key properties of 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide?

2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide has a molecular weight of 591.47 g/mol, XLogP of 4.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-5-methoxybenzamide is sourced from PubChem (CID 134301377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).