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

C22H33N7O2 — CID 68644902

IUPAC1-[3-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CNc2nc(NCC(C)O)nc3c2N(C(C)C)NN3C(C)C)c1
InChIInChI=1S/C22H33N7O2/c1-13(2)28-19-20(23-12-17-8-7-9-18(10-17)16(6)31)25-22(24-11-15(5)30)26-21(19)29(27-28)14(3)4/h7-10,13-15,27,30H,11-12H2,1-6H3,(H2,23,24,25,26)
InChIKeyNUJWZFCVMJNGRF-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.95
Rot. Bonds9

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

1-[3-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (PubChem CID 68644902) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[3-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
PubChem CID68644902
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name1-[3-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CNc2nc(NCC(C)O)nc3c2N(C(C)C)NN3C(C)C)c1
InChIInChI=1S/C22H33N7O2/c1-13(2)28-19-20(23-12-17-8-7-9-18(10-17)16(6)31)25-22(24-11-15(5)30)26-21(19)29(27-28)14(3)4/h7-10,13-15,27,30H,11-12H2,1-6H3,(H2,23,24,25,26)
InChIKeyNUJWZFCVMJNGRF-UHFFFAOYSA-N
XLogP2.95
TPSA105.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-(2-hydroxypropylamino)-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-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (CID 68644902) is 1-[3-[[[5-(2-hydroxypropylamino)-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-(2-hydroxypropylamino)-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-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is CC(=O)c1cccc(CNc2nc(NCC(C)O)nc3c2N(C(C)C)NN3C(C)C)c1.
What is the InChIKey of 1-[3-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The InChIKey is NUJWZFCVMJNGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-13(2)28-19-20(23-12-17-8-7-9-18(10-17)16(6)31)25-22(24-11-15(5)30)26-21(19)29(27-28)14(3)4/h7-10,13-15,27,30H,11-12H2,1-6H3,(H2,23,24,25,26).
What are the key properties of 1-[3-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
1-[3-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone has a molecular weight of 427.55 g/mol, XLogP of 2.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 68644902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).