(2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate

C24H33N7O3 — CID 46871288

About (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate

(2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 46871288) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 46871288
• Molecular Formula: C24H33N7O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.26
• IUPAC Name: (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
• SMILES: CN[C@@H]1CCN(c2cc(C3CCN(C(=O)OCc4ccccc4NC(C)=O)CC3)nc(N)n2)C1
• InChI: InChI=1S/C24H33N7O3/c1-16(32)27-20-6-4-3-5-18(20)15-34-24(33)30-10-7-17(8-11-30)21-13-22(29-23(25)28-21)31-12-9-19(14-31)26-2/h3-6,13,17,19,26H,7-12,14-15H2,1-2H3,(H,27,32)(H2,25,28,29)/t19-/m1/s1
• InChIKey: VWFVJKJNWHSIPU-LJQANCHMSA-N
• XLogP: 2.33
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 46871288) is (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate is CN[C@@H]1CCN(c2cc(C3CCN(C(=O)OCc4ccccc4NC(C)=O)CC3)nc(N)n2)C1.

What is the InChIKey of (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?

The InChIKey is VWFVJKJNWHSIPU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-16(32)27-20-6-4-3-5-18(20)15-34-24(33)30-10-7-17(8-11-30)21-13-22(29-23(25)28-21)31-12-9-19(14-31)26-2/h3-6,13,17,19,26H,7-12,14-15H2,1-2H3,(H,27,32)(H2,25,28,29)/t19-/m1/s1.

What are the key properties of (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?

(2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46871288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).