(3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol

C17H25N5O2 — CID 70745702

IUPAC(3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol
SMILESCCc1cc(N2CCCN([C@H]3COC[C@@H]3O)CC2)n2nccc2n1
InChIInChI=1S/C17H25N5O2/c1-2-13-10-17(22-16(19-13)4-5-18-22)21-7-3-6-20(8-9-21)14-11-24-12-15(14)23/h4-5,10,14-15,23H,2-3,6-9,11-12H2,1H3/t14-,15-/m0/s1
InChIKeyGGFPSIIVCWYXBL-GJZGRUSLSA-N
MW331.42 g/mol
LogP0.56
Rot. Bonds3

About (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol

(3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 70745702) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID70745702
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol
SMILESCCc1cc(N2CCCN([C@H]3COC[C@@H]3O)CC2)n2nccc2n1
InChIInChI=1S/C17H25N5O2/c1-2-13-10-17(22-16(19-13)4-5-18-22)21-7-3-6-20(8-9-21)14-11-24-12-15(14)23/h4-5,10,14-15,23H,2-3,6-9,11-12H2,1H3/t14-,15-/m0/s1
InChIKeyGGFPSIIVCWYXBL-GJZGRUSLSA-N
XLogP0.56
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol (CID 70745702) is (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol is CCc1cc(N2CCCN([C@H]3COC[C@@H]3O)CC2)n2nccc2n1.
What is the InChIKey of (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is GGFPSIIVCWYXBL-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-2-13-10-17(22-16(19-13)4-5-18-22)21-7-3-6-20(8-9-21)14-11-24-12-15(14)23/h4-5,10,14-15,23H,2-3,6-9,11-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol?
(3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol has a molecular weight of 331.42 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol is sourced from PubChem (CID 70745702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).