(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5S — CID 155830369

IUPAC(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N[C@@H]2CCO[C@]3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-14-9-19-17(20-10-14)21-16-2-6-23-18(8-16)4-5-22(13-18)11-15-3-7-24-12-15;2*3-2(4,5)1(6)7/h3,7,9-10,12,16H,2,4-6,8,11,13H2,1H3,(H,19,20,21);2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyMPYIQHQPGCCYKQ-XMHBETNISA-N
MW572.53 g/mol
LogP4.35
Rot. Bonds4

About (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830369) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830369
Molecular FormulaC22H26F6N4O5S
Molecular Weight572.53 g/mol
Exact Mass572.15
IUPAC Name(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N[C@@H]2CCO[C@]3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-14-9-19-17(20-10-14)21-16-2-6-23-18(8-16)4-5-22(13-18)11-15-3-7-24-12-15;2*3-2(4,5)1(6)7/h3,7,9-10,12,16H,2,4-6,8,11,13H2,1H3,(H,19,20,21);2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyMPYIQHQPGCCYKQ-XMHBETNISA-N
XLogP4.35
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743775
4-(5-Fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746946
N-[[(3S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021498
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371820
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371821
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813690
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813692
N-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131641394
N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155824618
9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825021
N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825701
N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829345

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155830369) is (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N[C@@H]2CCO[C@]3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MPYIQHQPGCCYKQ-XMHBETNISA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-14-9-19-17(20-10-14)21-16-2-6-23-18(8-16)4-5-22(13-18)11-15-3-7-24-12-15;2*3-2(4,5)1(6)7/h3,7,9-10,12,16H,2,4-6,8,11,13H2,1H3,(H,19,20,21);2*(H,6,7)/t16-,18-;;/m1../s1.
What are the key properties of (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).