(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide

C25H26N8O3 — CID 139580562

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide (PubChem CID 139580562) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
• PubChem CID: 139580562
• Molecular Formula: C25H26N8O3
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.21
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
• SMILES: CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)NC(c1cccnc1)C1CC1)c1ncccn1
• InChI: InChI=1S/C25H26N8O3/c1-32(24-29-9-3-10-30-24)23(35)21-18(12-15-7-11-28-19(26)13-15)22(34)33(21)25(36)31-20(16-5-6-16)17-4-2-8-27-14-17/h2-4,7-11,13-14,16,18,20-21H,5-6,12H2,1H3,(H2,26,28)(H,31,36)/t18-,20?,21+/m1/s1
• InChIKey: VCODNJMKEIHFMD-IZWFHCBGSA-N
• XLogP: 1.74
• TPSA: 147.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide (CID 139580562) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide is CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)NC(c1cccnc1)C1CC1)c1ncccn1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?

The InChIKey is VCODNJMKEIHFMD-IZWFHCBGSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-32(24-29-9-3-10-30-24)23(35)21-18(12-15-7-11-28-19(26)13-15)22(34)33(21)25(36)31-20(16-5-6-16)17-4-2-8-27-14-17/h2-4,7-11,13-14,16,18,20-21H,5-6,12H2,1H3,(H2,26,28)(H,31,36)/t18-,20?,21+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide has a molecular weight of 486.54 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139580562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).