(3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane

C16H21N5O — CID 97487184

IUPAC(3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCn1cc([C@H]2COC3(CCN(c4ncccn4)CC3)C2)cn1
InChIInChI=1S/C16H21N5O/c1-20-11-14(10-19-20)13-9-16(22-12-13)3-7-21(8-4-16)15-17-5-2-6-18-15/h2,5-6,10-11,13H,3-4,7-9,12H2,1H3/t13-/m1/s1
InChIKeyHVFYGOKVXJMSRS-CYBMUJFWSA-N
MW299.38 g/mol
LogP1.75
Rot. Bonds2

About (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane

(3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97487184) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
PubChem CID97487184
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCn1cc([C@H]2COC3(CCN(c4ncccn4)CC3)C2)cn1
InChIInChI=1S/C16H21N5O/c1-20-11-14(10-19-20)13-9-16(22-12-13)3-7-21(8-4-16)15-17-5-2-6-18-15/h2,5-6,10-11,13H,3-4,7-9,12H2,1H3/t13-/m1/s1
InChIKeyHVFYGOKVXJMSRS-CYBMUJFWSA-N
XLogP1.75
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane (CID 97487184) is (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane is Cn1cc([C@H]2COC3(CCN(c4ncccn4)CC3)C2)cn1.
What is the InChIKey of (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is HVFYGOKVXJMSRS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N5O/c1-20-11-14(10-19-20)13-9-16(22-12-13)3-7-21(8-4-16)15-17-5-2-6-18-15/h2,5-6,10-11,13H,3-4,7-9,12H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane?
(3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 299.38 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97487184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).