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

C17H21N7O2 — CID 57472251

IUPAC1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCCC(CO)Nc1nc(NCc2ccccc2C(C)=O)c2n[nH]nc2n1
InChIInChI=1S/C17H21N7O2/c1-3-12(9-25)19-17-20-15(14-16(21-17)23-24-22-14)18-8-11-6-4-5-7-13(11)10(2)26/h4-7,12,25H,3,8-9H2,1-2H3,(H3,18,19,20,21,22,23,24)
InChIKeyFLTSMZQQJSNZDJ-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.75
Rot. Bonds8

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

1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (PubChem CID 57472251) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
PubChem CID57472251
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCCC(CO)Nc1nc(NCc2ccccc2C(C)=O)c2n[nH]nc2n1
InChIInChI=1S/C17H21N7O2/c1-3-12(9-25)19-17-20-15(14-16(21-17)23-24-22-14)18-8-11-6-4-5-7-13(11)10(2)26/h4-7,12,25H,3,8-9H2,1-2H3,(H3,18,19,20,21,22,23,24)
InChIKeyFLTSMZQQJSNZDJ-UHFFFAOYSA-N
XLogP1.75
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (CID 57472251) is 1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is CCC(CO)Nc1nc(NCc2ccccc2C(C)=O)c2n[nH]nc2n1.
What is the InChIKey of 1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The InChIKey is FLTSMZQQJSNZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-3-12(9-25)19-17-20-15(14-16(21-17)23-24-22-14)18-8-11-6-4-5-7-13(11)10(2)26/h4-7,12,25H,3,8-9H2,1-2H3,(H3,18,19,20,21,22,23,24).
What are the key properties of 1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone has a molecular weight of 355.40 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[5-(1-hydroxybutan-2-ylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 57472251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).