2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C17H13N7O3 — CID 91221609

IUPAC2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESN#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2nc(N)nc2n1
InChIInChI=1S/C17H13N7O3/c18-7-8-1-3-10-9(5-8)2-4-11(10)20-14(25)12-6-13(15(26)27)24-17(21-12)22-16(19)23-24/h1,3,5-6,11H,2,4H2,(H2,19,23)(H,20,25)(H,26,27)/t11-/m0/s1
InChIKeyOTAPAMSXJJJPNM-NSHDSACASA-N
MW363.34 g/mol
LogP0.69
Rot. Bonds3

About 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 91221609) has the molecular formula C17H13N7O3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID91221609
Molecular FormulaC17H13N7O3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESN#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2nc(N)nc2n1
InChIInChI=1S/C17H13N7O3/c18-7-8-1-3-10-9(5-8)2-4-11(10)20-14(25)12-6-13(15(26)27)24-17(21-12)22-16(19)23-24/h1,3,5-6,11H,2,4H2,(H2,19,23)(H,20,25)(H,26,27)/t11-/m0/s1
InChIKeyOTAPAMSXJJJPNM-NSHDSACASA-N
XLogP0.69
TPSA159.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 91221609) is 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2nc(N)nc2n1.
What is the InChIKey of 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is OTAPAMSXJJJPNM-NSHDSACASA-N. The full InChI is InChI=1S/C17H13N7O3/c18-7-8-1-3-10-9(5-8)2-4-11(10)20-14(25)12-6-13(15(26)27)24-17(21-12)22-16(19)23-24/h1,3,5-6,11H,2,4H2,(H2,19,23)(H,20,25)(H,26,27)/t11-/m0/s1.
What are the key properties of 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 363.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 91221609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).