5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide

C26H21N11O4 — CID 91276772

IUPAC5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide
SMILESCc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(-c6nn[nH]n6)ccc54)nc4n[nH]c(=O)n34)ccc2o1
InChIInChI=1S/C26H21N11O4/c1-12-28-18-8-13(2-7-21(18)41-12)11-27-24(39)20-10-19(30-25-33-34-26(40)37(20)25)23(38)29-17-6-4-14-9-15(3-5-16(14)17)22-31-35-36-32-22/h2-3,5,7-10,17H,4,6,11H2,1H3,(H,27,39)(H,29,38)(H,34,40)(H,31,32,35,36)/t17-/m0/s1
InChIKeyZGIKORAMQYEGDS-KRWDZBQOSA-N
MW551.53 g/mol
LogP1.39
Rot. Bonds6

About 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide

5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91276772) has the molecular formula C26H21N11O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide
PubChem CID91276772
Molecular FormulaC26H21N11O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Name5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide
SMILESCc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(-c6nn[nH]n6)ccc54)nc4n[nH]c(=O)n34)ccc2o1
InChIInChI=1S/C26H21N11O4/c1-12-28-18-8-13(2-7-21(18)41-12)11-27-24(39)20-10-19(30-25-33-34-26(40)37(20)25)23(38)29-17-6-4-14-9-15(3-5-16(14)17)22-31-35-36-32-22/h2-3,5,7-10,17H,4,6,11H2,1H3,(H,27,39)(H,29,38)(H,34,40)(H,31,32,35,36)/t17-/m0/s1
InChIKeyZGIKORAMQYEGDS-KRWDZBQOSA-N
XLogP1.39
TPSA201.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide
CID 91247974
7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
CID 91139694
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-oxo-2-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-7H-imidazo[1,5-a]pyrimidine-2,4-dicarboxamide
CID 91416473
6-N-[(2-methyl-1-benzofuran-6-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686938
(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90687612
6-N-[(4-fluorophenyl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58687132
6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686508
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11677530
6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686152
6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686568
(1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90706388
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11576720

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide (CID 91276772) is 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide is Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(-c6nn[nH]n6)ccc54)nc4n[nH]c(=O)n34)ccc2o1.
What is the InChIKey of 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is ZGIKORAMQYEGDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H21N11O4/c1-12-28-18-8-13(2-7-21(18)41-12)11-27-24(39)20-10-19(30-25-33-34-26(40)37(20)25)23(38)29-17-6-4-14-9-15(3-5-16(14)17)22-31-35-36-32-22/h2-3,5,7-10,17H,4,6,11H2,1H3,(H,27,39)(H,29,38)(H,34,40)(H,31,32,35,36)/t17-/m0/s1.
What are the key properties of 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide?
5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 551.53 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91276772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).