4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid

C24H23N9O3 — CID 135383243

IUPAC4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C24H23N9O3/c34-21(32-6-5-19-20(12-32)29-31-28-19)13-33-11-18(22(30-33)23(35)36)16-9-25-24(26-10-16)27-17-7-14-3-1-2-4-15(14)8-17/h1-4,9-11,17H,5-8,12-13H2,(H,35,36)(H,25,26,27)(H,28,29,31)
InChIKeyPQVHMOLNSYFXIJ-UHFFFAOYSA-N
MW485.51 g/mol
LogP1.32
Rot. Bonds6

About 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid

4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid (PubChem CID 135383243) has the molecular formula C24H23N9O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid
PubChem CID135383243
Molecular FormulaC24H23N9O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C24H23N9O3/c34-21(32-6-5-19-20(12-32)29-31-28-19)13-33-11-18(22(30-33)23(35)36)16-9-25-24(26-10-16)27-17-7-14-3-1-2-4-15(14)8-17/h1-4,9-11,17H,5-8,12-13H2,(H,35,36)(H,25,26,27)(H,28,29,31)
InChIKeyPQVHMOLNSYFXIJ-UHFFFAOYSA-N
XLogP1.32
TPSA154.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid (CID 135383243) is 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.
What is the InChIKey of 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid?
The InChIKey is PQVHMOLNSYFXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O3/c34-21(32-6-5-19-20(12-32)29-31-28-19)13-33-11-18(22(30-33)23(35)36)16-9-25-24(26-10-16)27-17-7-14-3-1-2-4-15(14)8-17/h1-4,9-11,17H,5-8,12-13H2,(H,35,36)(H,25,26,27)(H,28,29,31).
What are the key properties of 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid?
4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid has a molecular weight of 485.51 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135383243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).