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

C16H22N6O — CID 98777995

IUPAC(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cc(CN2CC[C@@]3(C[C@@H](Nc4ncccn4)CO3)C2)cn1
InChIInChI=1S/C16H22N6O/c1-21-9-13(8-19-21)10-22-6-3-16(12-22)7-14(11-23-16)20-15-17-4-2-5-18-15/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,17,18,20)/t14-,16-/m1/s1
InChIKeyAOGCGJQCMYWLGZ-GDBMZVCRSA-N
MW314.39 g/mol
LogP1.06
Rot. Bonds4

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

(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 98777995) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID98777995
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cc(CN2CC[C@@]3(C[C@@H](Nc4ncccn4)CO3)C2)cn1
InChIInChI=1S/C16H22N6O/c1-21-9-13(8-19-21)10-22-6-3-16(12-22)7-14(11-23-16)20-15-17-4-2-5-18-15/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,17,18,20)/t14-,16-/m1/s1
InChIKeyAOGCGJQCMYWLGZ-GDBMZVCRSA-N
XLogP1.06
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813637
7-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076709
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521701
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743774
(3S,5S)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371093
(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371091
N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651708
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane
CID 97485296
(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486289
(3R,5S)-N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778004

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 98777995) is (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is Cn1cc(CN2CC[C@@]3(C[C@@H](Nc4ncccn4)CO3)C2)cn1.
What is the InChIKey of (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is AOGCGJQCMYWLGZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H22N6O/c1-21-9-13(8-19-21)10-22-6-3-16(12-22)7-14(11-23-16)20-15-17-4-2-5-18-15/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,17,18,20)/t14-,16-/m1/s1.
What are the key properties of (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 314.39 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 98777995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).