(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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Related Compounds

N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126430489
3-(1-Methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 134076674
3-(1-Methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155833877
2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 97470287
4-[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine
CID 125192277
3-(2-Chloropyrimidin-4-yl)-1-[1-(oxan-2-yl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane
CID 171636185
2-Chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine
CID 171636191
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[(2R*,5S*)-5-(pyrimidin-5-ylmethyl)tetrahydrofuran-2-yl]methyl}ethanamine
CID 70725122
(3S)-3-(1-methylpyrazol-4-yl)-8-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 95042848
(3R)-3-(1-methylpyrazol-4-yl)-8-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 95042849
(3R)-8-[(1,5-dimethylpyrazol-3-yl)methyl]-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane
CID 97394831
(3S)-8-[(1,5-dimethylpyrazol-3-yl)methyl]-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane
CID 97394832

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).