N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5S — CID 155848885

IUPACN-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@H]2CCC[C@]3(CCN(Cc4ccsc4)C3)O2)nc1
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-3-16(11-21-17-19-7-2-8-20-17)23-18(5-1)6-9-22(14-18)12-15-4-10-24-13-15;2*3-2(4,5)1(6)7/h2,4,7-8,10,13,16H,1,3,5-6,9,11-12,14H2,(H,19,20,21);2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyOLYYMSFWMDEMGR-XMHBETNISA-N
MW572.53 g/mol
LogP4.43
Rot. Bonds5

About N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848885) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155848885
Molecular FormulaC22H26F6N4O5S
Molecular Weight572.53 g/mol
Exact Mass572.15
IUPAC NameN-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@H]2CCC[C@]3(CCN(Cc4ccsc4)C3)O2)nc1
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-3-16(11-21-17-19-7-2-8-20-17)23-18(5-1)6-9-22(14-18)12-15-4-10-24-13-15;2*3-2(4,5)1(6)7/h2,4,7-8,10,13,16H,1,3,5-6,9,11-12,14H2,(H,19,20,21);2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyOLYYMSFWMDEMGR-XMHBETNISA-N
XLogP4.43
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-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
(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023031
(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
11-Pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155824582
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

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155848885) is N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@H]2CCC[C@]3(CCN(Cc4ccsc4)C3)O2)nc1.
What is the InChIKey of N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OLYYMSFWMDEMGR-XMHBETNISA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-3-16(11-21-17-19-7-2-8-20-17)23-18(5-1)6-9-22(14-18)12-15-4-10-24-13-15;2*3-2(4,5)1(6)7/h2,4,7-8,10,13,16H,1,3,5-6,9,11-12,14H2,(H,19,20,21);2*(H,6,7)/t16-,18-;;/m1../s1.
What are the key properties of N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).