N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O5S — CID 155838136

IUPACN-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C16H20N4OS.2C2HF3O2/c1-4-17-15(18-5-1)19-14-8-16(21-10-14)3-6-20(12-16)9-13-2-7-22-11-13;2*3-2(4,5)1(6)7/h1-2,4-5,7,11,14H,3,6,8-10,12H2,(H,17,18,19);2*(H,6,7)
InChIKeyLMPTWQDRQCNSBI-UHFFFAOYSA-N
MW544.47 g/mol
LogP3.65
Rot. Bonds4

About N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838136) has the molecular formula C20H22F6N4O5S and a molecular weight of 544.47 g/mol. Its IUPAC name is N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838136
Molecular FormulaC20H22F6N4O5S
Molecular Weight544.47 g/mol
Exact Mass544.12
IUPAC NameN-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C16H20N4OS.2C2HF3O2/c1-4-17-15(18-5-1)19-14-8-16(21-10-14)3-6-20(12-16)9-13-2-7-22-11-13;2*3-2(4,5)1(6)7/h1-2,4-5,7,11,14H,3,6,8-10,12H2,(H,17,18,19);2*(H,6,7)
InChIKeyLMPTWQDRQCNSBI-UHFFFAOYSA-N
XLogP3.65
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
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
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486534
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486536
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486539
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486542
(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

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155838136) is N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4ccsc4)C3)C2)nc1.
What is the InChIKey of N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LMPTWQDRQCNSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.2C2HF3O2/c1-4-17-15(18-5-1)19-14-8-16(21-10-14)3-6-20(12-16)9-13-2-7-22-11-13;2*3-2(4,5)1(6)7/h1-2,4-5,7,11,14H,3,6,8-10,12H2,(H,17,18,19);2*(H,6,7).
What are the key properties of N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).