(3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine

C17H22N6O2 — CID 98818326

IUPAC(3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCOc1cc(N2CC[C@]3(C[C@@H](N(C)c4ncccn4)CO3)C2)ncn1
InChIInChI=1S/C17H22N6O2/c1-22(16-18-5-3-6-19-16)13-9-17(25-10-13)4-7-23(11-17)14-8-15(24-2)21-12-20-14/h3,5-6,8,12-13H,4,7,9-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyGUMYCVTZIYWLJF-DYVFJYSZSA-N
MW342.40 g/mol
LogP1.15
Rot. Bonds4

About (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 98818326) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID98818326
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCOc1cc(N2CC[C@]3(C[C@@H](N(C)c4ncccn4)CO3)C2)ncn1
InChIInChI=1S/C17H22N6O2/c1-22(16-18-5-3-6-19-16)13-9-17(25-10-13)4-7-23(11-17)14-8-15(24-2)21-12-20-14/h3,5-6,8,12-13H,4,7,9-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyGUMYCVTZIYWLJF-DYVFJYSZSA-N
XLogP1.15
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-Methoxy-2-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrimidine
CID 84590088
8-(6-Methoxypyrimidin-4-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 118738728
3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 118744836
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 118745535
4-Methoxy-2-(trifluoromethyl)pyrimidine;8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 176943604
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97459895
1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine
CID 97477318
(5R)-7-(4-methoxypyrimidin-2-yl)-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decane
CID 69493001
6-azatricyclo[4.3.0.03,9]nonan-4-yl N'-ethenyl-N-(6-methoxypyrimidin-4-yl)-N-methylcarbamimidate
CID 148315154
(3S,8S)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170367537
(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[(2-methylpyrimidin-4-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 170367584
2-[1-(4-Methoxypyrimidin-2-yl)pyrrolidin-2-yl]propan-2-ol
CID 71905738

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 98818326) is (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is COc1cc(N2CC[C@]3(C[C@@H](N(C)c4ncccn4)CO3)C2)ncn1.
What is the InChIKey of (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is GUMYCVTZIYWLJF-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-22(16-18-5-3-6-19-16)13-9-17(25-10-13)4-7-23(11-17)14-8-15(24-2)21-12-20-14/h3,5-6,8,12-13H,4,7,9-11H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 342.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-(6-methoxypyrimidin-4-yl)-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 98818326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).