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

C26H33N7O3 — CID 139580583

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide (PubChem CID 139580583) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1-cyclohexylcyclopropyl)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-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
• PubChem CID: 139580583
• Molecular Formula: C26H33N7O3
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.26
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1-cyclohexylcyclopropyl)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)NCC1(C2CCCCC2)CC1)c1ncccn1
• InChI: InChI=1S/C26H33N7O3/c1-32(24-29-11-5-12-30-24)23(35)21-19(14-17-8-13-28-20(27)15-17)22(34)33(21)25(36)31-16-26(9-10-26)18-6-3-2-4-7-18/h5,8,11-13,15,18-19,21H,2-4,6-7,9-10,14,16H2,1H3,(H2,27,28)(H,31,36)/t19-,21+/m1/s1
• InChIKey: IOTMNCOTMXTOPY-CTNGQTDRSA-N
• XLogP: 2.56
• TPSA: 134.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1-cyclohexylcyclopropyl)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-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide (CID 139580583) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1-cyclohexylcyclopropyl)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-[(1-cyclohexylcyclopropyl)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-[(1-cyclohexylcyclopropyl)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)NCC1(C2CCCCC2)CC1)c1ncccn1.

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

The InChIKey is IOTMNCOTMXTOPY-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-32(24-29-11-5-12-30-24)23(35)21-19(14-17-8-13-28-20(27)15-17)22(34)33(21)25(36)31-16-26(9-10-26)18-6-3-2-4-7-18/h5,8,11-13,15,18-19,21H,2-4,6-7,9-10,14,16H2,1H3,(H2,27,28)(H,31,36)/t19-,21+/m1/s1.

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide has a molecular weight of 491.60 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1-cyclohexylcyclopropyl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139580583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).