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

C17H24N6O — CID 98813637

IUPAC(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCn1cc(CN2CCC[C@@]3(C[C@@H](Nc4ncccn4)CO3)C2)cn1
InChIInChI=1S/C17H24N6O/c1-22-10-14(9-20-22)11-23-7-2-4-17(13-23)8-15(12-24-17)21-16-18-5-3-6-19-16/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3,(H,18,19,21)/t15-,17-/m1/s1
InChIKeyNDRBTEQPMOEPAY-NVXWUHKLSA-N
MW328.42 g/mol
LogP1.45
Rot. Bonds4

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

(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 98813637) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is (3R,5R)-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)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID98813637
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCn1cc(CN2CCC[C@@]3(C[C@@H](Nc4ncccn4)CO3)C2)cn1
InChIInChI=1S/C17H24N6O/c1-22-10-14(9-20-22)11-23-7-2-4-17(13-23)8-15(12-24-17)21-16-18-5-3-6-19-16/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3,(H,18,19,21)/t15-,17-/m1/s1
InChIKeyNDRBTEQPMOEPAY-NVXWUHKLSA-N
XLogP1.45
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777995
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
7-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076709
(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371677
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521701
(3R,5R)-9-(cyclopropylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371732
N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131652690
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155849676
8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743774
(3S,5S)-9-benzyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124520719
9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695401

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-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)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 98813637) is (3R,5R)-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)-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)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is Cn1cc(CN2CCC[C@@]3(C[C@@H](Nc4ncccn4)CO3)C2)cn1.
What is the InChIKey of (3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is NDRBTEQPMOEPAY-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H24N6O/c1-22-10-14(9-20-22)11-23-7-2-4-17(13-23)8-15(12-24-17)21-16-18-5-3-6-19-16/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3,(H,18,19,21)/t15-,17-/m1/s1.
What are the key properties of (3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 328.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 98813637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).