1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

C23H35N7O2 — CID 68645041

IUPAC1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCCC(CO)Nc1nc(NCc2cccc(C(C)=O)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C23H35N7O2/c1-7-19(13-31)25-23-26-21(24-12-17-9-8-10-18(11-17)16(6)32)20-22(27-23)30(15(4)5)28-29(20)14(2)3/h8-11,14-15,19,28,31H,7,12-13H2,1-6H3,(H2,24,25,26,27)
InChIKeyJJWHTJZPSHCEMF-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.34
Rot. Bonds10

About 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (PubChem CID 68645041) has the molecular formula C23H35N7O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
PubChem CID68645041
Molecular FormulaC23H35N7O2
Molecular Weight441.58 g/mol
Exact Mass441.29
IUPAC Name1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCCC(CO)Nc1nc(NCc2cccc(C(C)=O)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C23H35N7O2/c1-7-19(13-31)25-23-26-21(24-12-17-9-8-10-18(11-17)16(6)32)20-22(27-23)30(15(4)5)28-29(20)14(2)3/h8-11,14-15,19,28,31H,7,12-13H2,1-6H3,(H2,24,25,26,27)
InChIKeyJJWHTJZPSHCEMF-UHFFFAOYSA-N
XLogP3.34
TPSA105.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (CID 68645041) is 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is CCC(CO)Nc1nc(NCc2cccc(C(C)=O)c2)c2c(n1)N(C(C)C)NN2C(C)C.
What is the InChIKey of 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The InChIKey is JJWHTJZPSHCEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O2/c1-7-19(13-31)25-23-26-21(24-12-17-9-8-10-18(11-17)16(6)32)20-22(27-23)30(15(4)5)28-29(20)14(2)3/h8-11,14-15,19,28,31H,7,12-13H2,1-6H3,(H2,24,25,26,27).
What are the key properties of 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone has a molecular weight of 441.58 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 68645041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).