5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid

C17H21N5O3 — CID 945773

IUPAC5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H]1C[C@H](c2ccccc2)n2nc(NC(=O)CCCC(=O)O)nc2N1
InChIInChI=1S/C17H21N5O3/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-14(23)8-5-9-15(24)25/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,24,25)(H2,18,19,20,21,23)/t11-,13+/m0/s1
InChIKeyGKVNAJZHAUBRTQ-WCQYABFASA-N
MW343.39 g/mol
LogP2.27
Rot. Bonds6

About 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid

5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid (PubChem CID 945773) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
PubChem CID945773
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H]1C[C@H](c2ccccc2)n2nc(NC(=O)CCCC(=O)O)nc2N1
InChIInChI=1S/C17H21N5O3/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-14(23)8-5-9-15(24)25/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,24,25)(H2,18,19,20,21,23)/t11-,13+/m0/s1
InChIKeyGKVNAJZHAUBRTQ-WCQYABFASA-N
XLogP2.27
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
CID 135774203
N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
CID 2016390
2-methoxy-N-[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2006404
5-[[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
CID 2021163
N-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
CID 4909179
5-[[(5R,7R)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
CID 2009972
N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 135817089
5-[[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
CID 136919445
N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
CID 135594400
N-[(5R,7R)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 135855503
N-[(5R,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 135581504
N-[(5R,7R)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 136752683

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid (CID 945773) is 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid is C[C@H]1C[C@H](c2ccccc2)n2nc(NC(=O)CCCC(=O)O)nc2N1.
What is the InChIKey of 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is GKVNAJZHAUBRTQ-WCQYABFASA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-14(23)8-5-9-15(24)25/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,24,25)(H2,18,19,20,21,23)/t11-,13+/m0/s1.
What are the key properties of 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid?
5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 343.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S,7R)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 945773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).