(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine

C18H27FN4O2 — CID 97371851

IUPAC(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCCN(CC4CCOCC4)C3)C2)nc1
InChIInChI=1S/C18H27FN4O2/c19-15-9-20-17(21-10-15)22-16-8-18(25-12-16)4-1-5-23(13-18)11-14-2-6-24-7-3-14/h9-10,14,16H,1-8,11-13H2,(H,20,21,22)/t16-,18+/m0/s1
InChIKeyOBMSIIRJZUVDBG-FUHWJXTLSA-N
MW350.44 g/mol
LogP2.08
Rot. Bonds4

About (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine

(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371851) has the molecular formula C18H27FN4O2 and a molecular weight of 350.44 g/mol. Its IUPAC name is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371851
Molecular FormulaC18H27FN4O2
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESFc1cnc(N[C@@H]2CO[C@]3(CCCN(CC4CCOCC4)C3)C2)nc1
InChIInChI=1S/C18H27FN4O2/c19-15-9-20-17(21-10-15)22-16-8-18(25-12-16)4-1-5-23(13-18)11-14-2-6-24-7-3-14/h9-10,14,16H,1-8,11-13H2,(H,20,21,22)/t16-,18+/m0/s1
InChIKeyOBMSIIRJZUVDBG-FUHWJXTLSA-N
XLogP2.08
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-{[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide
CID 72937737
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366194
1,1-Dimethyl-3-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]urea
CID 118739194
2-methyl-N-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide
CID 118739200
8-ethyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118739784
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584
5-(6-oxa-9-azaspiro[4.5]decan-9-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99940329
5-[[ethyl(oxan-4-yl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99949653
N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
(1R*,5R*,6S*,7R*)-N~6~-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N~7~,N~7~-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 133264730

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371851) is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is Fc1cnc(N[C@@H]2CO[C@]3(CCCN(CC4CCOCC4)C3)C2)nc1.
What is the InChIKey of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is OBMSIIRJZUVDBG-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H27FN4O2/c19-15-9-20-17(21-10-15)22-16-8-18(25-12-16)4-1-5-23(13-18)11-14-2-6-24-7-3-14/h9-10,14,16H,1-8,11-13H2,(H,20,21,22)/t16-,18+/m0/s1.
What are the key properties of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 350.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).