2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

C19H27N9O — CID 11406844

IUPAC2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3cnc(N)nc3)nc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C19H27N9O/c1-2-14-12-24-28-16(14)25-19(27-7-4-3-5-15(27)6-8-29)26-18(28)23-11-13-9-21-17(20)22-10-13/h9-10,12,15,29H,2-8,11H2,1H3,(H2,20,21,22)(H,23,25,26)/t15-/m0/s1
InChIKeyPMHCIPFDKLHIMS-HNNXBMFYSA-N
MW397.49 g/mol
LogP1.41
Rot. Bonds7

About 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (PubChem CID 11406844) has the molecular formula C19H27N9O and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
PubChem CID11406844
Molecular FormulaC19H27N9O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3cnc(N)nc3)nc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C19H27N9O/c1-2-14-12-24-28-16(14)25-19(27-7-4-3-5-15(27)6-8-29)26-18(28)23-11-13-9-21-17(20)22-10-13/h9-10,12,15,29H,2-8,11H2,1H3,(H2,20,21,22)(H,23,25,26)/t15-/m0/s1
InChIKeyPMHCIPFDKLHIMS-HNNXBMFYSA-N
XLogP1.41
TPSA130.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (CID 11406844) is 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3cnc(N)nc3)nc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The InChIKey is PMHCIPFDKLHIMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N9O/c1-2-14-12-24-28-16(14)25-19(27-7-4-3-5-15(27)6-8-29)26-18(28)23-11-13-9-21-17(20)22-10-13/h9-10,12,15,29H,2-8,11H2,1H3,(H2,20,21,22)(H,23,25,26)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol has a molecular weight of 397.49 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 11406844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).