5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5S — CID 155850004

IUPAC5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(NCCC2CCOC23CN(Cc2ccsc2)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-14-8-20-17(21-9-14)19-5-2-16-3-6-23-18(16)12-22(13-18)10-15-4-7-24-11-15;2*3-2(4,5)1(6)7/h4,7-9,11,16H,2-3,5-6,10,12-13H2,1H3,(H,19,20,21);2*(H,6,7)
InChIKeyNHMKTLZCFCAWIY-UHFFFAOYSA-N
MW572.53 g/mol
LogP4.21
Rot. Bonds6

About 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850004) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850004
Molecular FormulaC22H26F6N4O5S
Molecular Weight572.53 g/mol
Exact Mass572.15
IUPAC Name5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(NCCC2CCOC23CN(Cc2ccsc2)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-14-8-20-17(21-9-14)19-5-2-16-3-6-23-18(16)12-22(13-18)10-15-4-7-24-11-15;2*3-2(4,5)1(6)7/h4,7-9,11,16H,2-3,5-6,10,12-13H2,1H3,(H,19,20,21);2*(H,6,7)
InChIKeyNHMKTLZCFCAWIY-UHFFFAOYSA-N
XLogP4.21
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99944753
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
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155825921
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
(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
N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155833612
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
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155844158
N-[2-[(3aS,7aR)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847462
4-(Methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155848282
N-[[(1R,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848379
N-[[(1S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848433

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155850004) is 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(NCCC2CCOC23CN(Cc2ccsc2)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NHMKTLZCFCAWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-14-8-20-17(21-9-14)19-5-2-16-3-6-23-18(16)12-22(13-18)10-15-4-7-24-11-15;2*3-2(4,5)1(6)7/h4,7-9,11,16H,2-3,5-6,10,12-13H2,1H3,(H,19,20,21);2*(H,6,7).
What are the key properties of 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-[2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).