[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C19H27N5O3 — CID 118781914

IUPAC[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1cc(C)n2nc(C)c(C(=O)N3CCCN([C@H]4COC[C@@H]4O)CC3)c2n1
InChIInChI=1S/C19H27N5O3/c1-12-9-13(2)24-18(20-12)17(14(3)21-24)19(26)23-6-4-5-22(7-8-23)15-10-27-11-16(15)25/h9,15-16,25H,4-8,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyAOZALBPHAVOIDP-HOTGVXAUSA-N
MW373.46 g/mol
LogP0.56
Rot. Bonds2

About [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 118781914) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID118781914
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1cc(C)n2nc(C)c(C(=O)N3CCCN([C@H]4COC[C@@H]4O)CC3)c2n1
InChIInChI=1S/C19H27N5O3/c1-12-9-13(2)24-18(20-12)17(14(3)21-24)19(26)23-6-4-5-22(7-8-23)15-10-27-11-16(15)25/h9,15-16,25H,4-8,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyAOZALBPHAVOIDP-HOTGVXAUSA-N
XLogP0.56
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 118781914) is [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is Cc1cc(C)n2nc(C)c(C(=O)N3CCCN([C@H]4COC[C@@H]4O)CC3)c2n1.
What is the InChIKey of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is AOZALBPHAVOIDP-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-12-9-13(2)24-18(20-12)17(14(3)21-24)19(26)23-6-4-5-22(7-8-23)15-10-27-11-16(15)25/h9,15-16,25H,4-8,10-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 373.46 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 118781914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).