(3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

C18H26N6O — CID 98778229

IUPAC(3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCN(c1ncccn1)[C@H]1CO[C@]2(CCCN(Cc3cnn(C)c3)C2)C1
InChIInChI=1S/C18H26N6O/c1-22-11-15(10-21-22)12-24-8-3-5-18(14-24)9-16(13-25-18)23(2)17-19-6-4-7-20-17/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3/t16-,18-/m1/s1
InChIKeyZALLUBJAVLKOLJ-SJLPKXTDSA-N
MW342.45 g/mol
LogP1.47
Rot. Bonds4

About (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

(3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 98778229) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID98778229
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCN(c1ncccn1)[C@H]1CO[C@]2(CCCN(Cc3cnn(C)c3)C2)C1
InChIInChI=1S/C18H26N6O/c1-22-11-15(10-21-22)12-24-8-3-5-18(14-24)9-16(13-25-18)23(2)17-19-6-4-7-20-17/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3/t16-,18-/m1/s1
InChIKeyZALLUBJAVLKOLJ-SJLPKXTDSA-N
XLogP1.47
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 98778229) is (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is CN(c1ncccn1)[C@H]1CO[C@]2(CCCN(Cc3cnn(C)c3)C2)C1.
What is the InChIKey of (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is ZALLUBJAVLKOLJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-11-15(10-21-22)12-24-8-3-5-18(14-24)9-16(13-25-18)23(2)17-19-6-4-7-20-17/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 342.45 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 98778229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).