(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid

C21H28N4O4 — CID 165419692

About (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 165419692) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid
• PubChem CID: 165419692
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid
• SMILES: COc1cccc(C[C@@]2(C(=O)O)CN(c3cc(NC(C)C)ncn3)CC[C@@H]2O)c1
• InChI: InChI=1S/C21H28N4O4/c1-14(2)24-18-10-19(23-13-22-18)25-8-7-17(26)21(12-25,20(27)28)11-15-5-4-6-16(9-15)29-3/h4-6,9-10,13-14,17,26H,7-8,11-12H2,1-3H3,(H,27,28)(H,22,23,24)/t17-,21+/m0/s1
• InChIKey: RDRLZEYOHASXIF-LAUBAEHRSA-N
• XLogP: 2.19
• TPSA: 107.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 165419692) is (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid is COc1cccc(C[C@@]2(C(=O)O)CN(c3cc(NC(C)C)ncn3)CC[C@@H]2O)c1.

What is the InChIKey of (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid?

The InChIKey is RDRLZEYOHASXIF-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14(2)24-18-10-19(23-13-22-18)25-8-7-17(26)21(12-25,20(27)28)11-15-5-4-6-16(9-15)29-3/h4-6,9-10,13-14,17,26H,7-8,11-12H2,1-3H3,(H,27,28)(H,22,23,24)/t17-,21+/m0/s1.

What are the key properties of (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid?

(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 165419692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).