N-[[(1R,3aR,7aR)-5-(thiophen-2-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)

C21H24F6N4O5S — CID 155828204

IUPACN-[[(1R,3aR,7aR)-5-(thiophen-2-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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@@H]2OC[C@H]3CN(Cc4cccs4)CC[C@H]32)nc1
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-3-14(23-8-1)11-21-7-4-15-13(10-21)12-22-16(15)9-20-17-18-5-2-6-19-17;2*3-2(4,5)1(6)7/h1-3,5-6,8,13,15-16H,4,7,9-12H2,(H,18,19,20);2*(H,6,7)/t13-,15-,16+;;/m1../s1
InChIKeyNZEMXLNGCCPSCM-PQQLNXCUSA-N
MW558.50 g/mol
LogP3.75
Rot. Bonds5

About N-[[(1R,3aR,7aR)-5-(thiophen-2-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)

N-[[(1R,3aR,7aR)-5-(thiophen-2-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) (PubChem CID 155828204) has the molecular formula C21H24F6N4O5S and a molecular weight of 558.50 g/mol. Its IUPAC name is N-[[(1R,3aR,7aR)-5-(thiophen-2-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).

Molecular Properties

Compound NameN-[[(1R,3aR,7aR)-5-(thiophen-2-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)
PubChem CID155828204
Molecular FormulaC21H24F6N4O5S
Molecular Weight558.50 g/mol
Exact Mass558.14
IUPAC NameN-[[(1R,3aR,7aR)-5-(thiophen-2-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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@@H]2OC[C@H]3CN(Cc4cccs4)CC[C@H]32)nc1
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-3-14(23-8-1)11-21-7-4-15-13(10-21)12-22-16(15)9-20-17-18-5-2-6-19-17;2*3-2(4,5)1(6)7/h1-3,5-6,8,13,15-16H,4,7,9-12H2,(H,18,19,20);2*(H,6,7)/t13-,15-,16+;;/m1../s1
InChIKeyNZEMXLNGCCPSCM-PQQLNXCUSA-N
XLogP3.75
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(1R,3aR,7aR)-5-(thiophen-2-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) with MolForge

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Launch Full Analysis

Related Compounds

N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743776
N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743775
8-(5-Fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744411
4-(5-Fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746468
9-(5-Fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746469
11-Pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746650
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-[[(3S,3aR,7aR)-5-benzyl-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 127021656
N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022515
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489457
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489460
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98778203

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3aR,7aR)-5-(thiophen-2-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)?
The IUPAC name of N-[[(1R,3aR,7aR)-5-(thiophen-2-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 155828204) is N-[[(1R,3aR,7aR)-5-(thiophen-2-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).
What is the SMILES notation for N-[[(1R,3aR,7aR)-5-(thiophen-2-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)?
The canonical SMILES for N-[[(1R,3aR,7aR)-5-(thiophen-2-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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@@H]2OC[C@H]3CN(Cc4cccs4)CC[C@H]32)nc1.
What is the InChIKey of N-[[(1R,3aR,7aR)-5-(thiophen-2-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)?
The InChIKey is NZEMXLNGCCPSCM-PQQLNXCUSA-N. The full InChI is InChI=1S/C17H22N4OS.2C2HF3O2/c1-3-14(23-8-1)11-21-7-4-15-13(10-21)12-22-16(15)9-20-17-18-5-2-6-19-17;2*3-2(4,5)1(6)7/h1-3,5-6,8,13,15-16H,4,7,9-12H2,(H,18,19,20);2*(H,6,7)/t13-,15-,16+;;/m1../s1.
What are the key properties of N-[[(1R,3aR,7aR)-5-(thiophen-2-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)?
N-[[(1R,3aR,7aR)-5-(thiophen-2-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) has a molecular weight of 558.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3aR,7aR)-5-(thiophen-2-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) is sourced from PubChem (CID 155828204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).