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

C26H35N7O3 — CID 139580595

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(CC)c1ncccn1)C1CCCCC1
InChIInChI=1S/C26H35N7O3/c1-3-20(18-9-6-5-7-10-18)31-26(36)33-22(24(35)32(4-2)25-29-12-8-13-30-25)19(23(33)34)15-17-11-14-28-21(27)16-17/h8,11-14,16,18-20,22H,3-7,9-10,15H2,1-2H3,(H2,27,28)(H,31,36)/t19-,20-,22+/m1/s1
InChIKeyDQZMQXCGEWMMBO-SJBKTWHCSA-N
MW493.61 g/mol
LogP2.94
Rot. Bonds8

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide (PubChem CID 139580595) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
PubChem CID139580595
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(CC)c1ncccn1)C1CCCCC1
InChIInChI=1S/C26H35N7O3/c1-3-20(18-9-6-5-7-10-18)31-26(36)33-22(24(35)32(4-2)25-29-12-8-13-30-25)19(23(33)34)15-17-11-14-28-21(27)16-17/h8,11-14,16,18-20,22H,3-7,9-10,15H2,1-2H3,(H2,27,28)(H,31,36)/t19-,20-,22+/m1/s1
InChIKeyDQZMQXCGEWMMBO-SJBKTWHCSA-N
XLogP2.94
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide (CID 139580595) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-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-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(CC)c1ncccn1)C1CCCCC1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?
The InChIKey is DQZMQXCGEWMMBO-SJBKTWHCSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-3-20(18-9-6-5-7-10-18)31-26(36)33-22(24(35)32(4-2)25-29-12-8-13-30-25)19(23(33)34)15-17-11-14-28-21(27)16-17/h8,11-14,16,18-20,22H,3-7,9-10,15H2,1-2H3,(H2,27,28)(H,31,36)/t19-,20-,22+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide has a molecular weight of 493.61 g/mol, XLogP of 2.94, 8 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-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139580595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).