1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

C18H21N7O2 — CID 57472252

IUPAC1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1CNc1nc(N2CCC[C@@H]2CO)nc2n[nH]nc12
InChIInChI=1S/C18H21N7O2/c1-11(27)14-7-3-2-5-12(14)9-19-16-15-17(23-24-22-15)21-18(20-16)25-8-4-6-13(25)10-26/h2-3,5,7,13,26H,4,6,8-10H2,1H3,(H2,19,20,21,22,23,24)/t13-/m1/s1
InChIKeyWQGVYEYSWGGLLH-CYBMUJFWSA-N
MW367.41 g/mol
LogP1.52
Rot. Bonds6

About 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (PubChem CID 57472252) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
PubChem CID57472252
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1CNc1nc(N2CCC[C@@H]2CO)nc2n[nH]nc12
InChIInChI=1S/C18H21N7O2/c1-11(27)14-7-3-2-5-12(14)9-19-16-15-17(23-24-22-15)21-18(20-16)25-8-4-6-13(25)10-26/h2-3,5,7,13,26H,4,6,8-10H2,1H3,(H2,19,20,21,22,23,24)/t13-/m1/s1
InChIKeyWQGVYEYSWGGLLH-CYBMUJFWSA-N
XLogP1.52
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (CID 57472252) is 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is CC(=O)c1ccccc1CNc1nc(N2CCC[C@@H]2CO)nc2n[nH]nc12.
What is the InChIKey of 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The InChIKey is WQGVYEYSWGGLLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-11(27)14-7-3-2-5-12(14)9-19-16-15-17(23-24-22-15)21-18(20-16)25-8-4-6-13(25)10-26/h2-3,5,7,13,26H,4,6,8-10H2,1H3,(H2,19,20,21,22,23,24)/t13-/m1/s1.
What are the key properties of 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone has a molecular weight of 367.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 57472252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).