(2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid

C26H30N4O4 — CID 174614650

About (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 174614650) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 174614650
• Molecular Formula: C26H30N4O4
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.23
• IUPAC Name: (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: COc1ccc(N(C)c2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)ncn2)cc1OC1CCCC1
• InChI: InChI=1S/C26H30N4O4/c1-30(19-11-12-23(33-2)24(14-19)34-20-5-3-4-6-20)25-15-22(28-16-29-25)18-9-7-17(8-10-18)13-21(27)26(31)32/h7-12,14-16,20-21H,3-6,13,27H2,1-2H3,(H,31,32)/t21-/m0/s1
• InChIKey: YCTUZZXNAXMYMA-NRFANRHFSA-N
• XLogP: 4.20
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid (CID 174614650) is (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid is COc1ccc(N(C)c2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)ncn2)cc1OC1CCCC1.

What is the InChIKey of (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid?

The InChIKey is YCTUZZXNAXMYMA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-30(19-11-12-23(33-2)24(14-19)34-20-5-3-4-6-20)25-15-22(28-16-29-25)18-9-7-17(8-10-18)13-21(27)26(31)32/h7-12,14-16,20-21H,3-6,13,27H2,1-2H3,(H,31,32)/t21-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 462.55 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[6-(3-cyclopentyloxy-4-methoxy-N-methylanilino)pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 174614650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).