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

C23H23N9O2 — CID 135382680

IUPAC4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one
SMILESO=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(=O)[nH]1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C23H23N9O2/c33-21(31-6-5-19-20(12-31)28-30-27-19)13-32-11-18(22(34)29-32)16-9-24-23(25-10-16)26-17-7-14-3-1-2-4-15(14)8-17/h1-4,9-11,17H,5-8,12-13H2,(H,29,34)(H,24,25,26)(H,27,28,30)
InChIKeyMGGVALXERJRIRO-UHFFFAOYSA-N
MW457.50 g/mol
LogP0.92
Rot. Bonds5

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

4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one (PubChem CID 135382680) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one
PubChem CID135382680
Molecular FormulaC23H23N9O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one
SMILESO=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(=O)[nH]1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C23H23N9O2/c33-21(31-6-5-19-20(12-31)28-30-27-19)13-32-11-18(22(34)29-32)16-9-24-23(25-10-16)26-17-7-14-3-1-2-4-15(14)8-17/h1-4,9-11,17H,5-8,12-13H2,(H,29,34)(H,24,25,26)(H,27,28,30)
InChIKeyMGGVALXERJRIRO-UHFFFAOYSA-N
XLogP0.92
TPSA137.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one 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]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one?
The IUPAC name of 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one (CID 135382680) is 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one.
What is the SMILES notation for 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one?
The canonical SMILES for 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one is O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(=O)[nH]1)N1CCc2n[nH]nc2C1.
What is the InChIKey of 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one?
The InChIKey is MGGVALXERJRIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2/c33-21(31-6-5-19-20(12-31)28-30-27-19)13-32-11-18(22(34)29-32)16-9-24-23(25-10-16)26-17-7-14-3-1-2-4-15(14)8-17/h1-4,9-11,17H,5-8,12-13H2,(H,29,34)(H,24,25,26)(H,27,28,30).
What are the key properties of 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one?
4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one has a molecular weight of 457.50 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-2-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-5-one is sourced from PubChem (CID 135382680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).