(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

C17H22N4O2 — CID 97371677

IUPAC(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESc1cnc(N[C@@H]2CO[C@@]3(CCCN(Cc4ccoc4)C3)C2)nc1
InChIInChI=1S/C17H22N4O2/c1-4-17(13-21(7-1)10-14-3-8-22-11-14)9-15(12-23-17)20-16-18-5-2-6-19-16/h2-3,5-6,8,11,15H,1,4,7,9-10,12-13H2,(H,18,19,20)/t15-,17-/m0/s1
InChIKeyDBQXZXVFMHHACF-RDJZCZTQSA-N
MW314.39 g/mol
LogP2.31
Rot. Bonds4

About (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371677) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371677
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESc1cnc(N[C@@H]2CO[C@@]3(CCCN(Cc4ccoc4)C3)C2)nc1
InChIInChI=1S/C17H22N4O2/c1-4-17(13-21(7-1)10-14-3-8-22-11-14)9-15(12-23-17)20-16-18-5-2-6-19-16/h2-3,5-6,8,11,15H,1,4,7,9-10,12-13H2,(H,18,19,20)/t15-,17-/m0/s1
InChIKeyDBQXZXVFMHHACF-RDJZCZTQSA-N
XLogP2.31
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-8-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488249
N-(5-fluoropyrimidin-2-yl)-9-(furan-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171696764
(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813637
(3R,5R)-9-(cyclopropylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371732
6-[[9-(furan-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile
CID 131652029
(3R,5R)-9-(furan-3-ylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371884
(3R,5S)-7-(furan-3-ylmethyl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98813283
N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131652690
(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486289
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
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777995
(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 (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371677) is (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is c1cnc(N[C@@H]2CO[C@@]3(CCCN(Cc4ccoc4)C3)C2)nc1.
What is the InChIKey of (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is DBQXZXVFMHHACF-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-17(13-21(7-1)10-14-3-8-22-11-14)9-15(12-23-17)20-16-18-5-2-6-19-16/h2-3,5-6,8,11,15H,1,4,7,9-10,12-13H2,(H,18,19,20)/t15-,17-/m0/s1.
What are the key properties of (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 314.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).