(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine

C16H20N4O2 — CID 97486289

IUPAC(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESc1cnc(N[C@@H]2CO[C@]3(CCN(Cc4ccco4)C3)C2)nc1
InChIInChI=1S/C16H20N4O2/c1-3-14(21-8-1)10-20-7-4-16(12-20)9-13(11-22-16)19-15-17-5-2-6-18-15/h1-3,5-6,8,13H,4,7,9-12H2,(H,17,18,19)/t13-,16+/m0/s1
InChIKeyKCZHCPKWLLGUEJ-XJKSGUPXSA-N
MW300.36 g/mol
LogP1.92
Rot. Bonds4

About (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97486289) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97486289
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESc1cnc(N[C@@H]2CO[C@]3(CCN(Cc4ccco4)C3)C2)nc1
InChIInChI=1S/C16H20N4O2/c1-3-14(21-8-1)10-20-7-4-16(12-20)9-13(11-22-16)19-15-17-5-2-6-18-15/h1-3,5-6,8,13H,4,7,9-12H2,(H,17,18,19)/t13-,16+/m0/s1
InChIKeyKCZHCPKWLLGUEJ-XJKSGUPXSA-N
XLogP1.92
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98895334
9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 131648640
7-(furan-2-ylmethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071125
(3R,5S)-N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778004
(3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97370963
(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]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777995
(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371677
(3R)-8-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488249
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778038

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97486289) is (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is c1cnc(N[C@@H]2CO[C@]3(CCN(Cc4ccco4)C3)C2)nc1.
What is the InChIKey of (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is KCZHCPKWLLGUEJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-14(21-8-1)10-20-7-4-16(12-20)9-13(11-22-16)19-15-17-5-2-6-18-15/h1-3,5-6,8,13H,4,7,9-12H2,(H,17,18,19)/t13-,16+/m0/s1.
What are the key properties of (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 300.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97486289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).