methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate

C23H28F3N5O3 — CID 59361826

About methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate

methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate (PubChem CID 59361826) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate
• PubChem CID: 59361826
• Molecular Formula: C23H28F3N5O3
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.21
• IUPAC Name: methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@@H]3C(=O)NC(C)C)n2)cc1
• InChI: InChI=1S/C23H28F3N5O3/c1-13(2)28-21(33)16-5-4-6-18(16)30-20-17(23(24,25)26)12-27-22(31-20)29-15-9-7-14(8-10-15)11-19(32)34-3/h7-10,12-13,16,18H,4-6,11H2,1-3H3,(H,28,33)(H2,27,29,30,31)/t16-,18+/m0/s1
• InChIKey: RBHMZRQRYRKKEA-FUHWJXTLSA-N
• XLogP: 4.06
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate (CID 59361826) is methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@@H]3C(=O)NC(C)C)n2)cc1.

What is the InChIKey of methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate?

The InChIKey is RBHMZRQRYRKKEA-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-13(2)28-21(33)16-5-4-6-18(16)30-20-17(23(24,25)26)12-27-22(31-20)29-15-9-7-14(8-10-15)11-19(32)34-3/h7-10,12-13,16,18H,4-6,11H2,1-3H3,(H,28,33)(H2,27,29,30,31)/t16-,18+/m0/s1.

What are the key properties of methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate?

methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate has a molecular weight of 479.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 59361826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).