N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C15H21F3N4O5S — CID 155840827

IUPACN-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O3S.C2HF3O2/c1-21(18,19)17-6-3-11-10(8-17)9-20-12(11)7-16-13-14-4-2-5-15-13;3-2(4,5)1(6)7/h2,4-5,10-12H,3,6-9H2,1H3,(H,14,15,16);(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyXHERUULEUFJPAB-HSASPSRMSA-N
MW426.42 g/mol
LogP0.82
Rot. Bonds4

About N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155840827) has the molecular formula C15H21F3N4O5S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155840827
Molecular FormulaC15H21F3N4O5S
Molecular Weight426.42 g/mol
Exact Mass426.12
IUPAC NameN-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O3S.C2HF3O2/c1-21(18,19)17-6-3-11-10(8-17)9-20-12(11)7-16-13-14-4-2-5-15-13;3-2(4,5)1(6)7/h2,4-5,10-12H,3,6-9H2,1H3,(H,14,15,16);(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyXHERUULEUFJPAB-HSASPSRMSA-N
XLogP0.82
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(3S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459971
N-[[(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 124244461
N-[[(3R,3aS,7aS)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 124783140
N-[[(1R,3aS,7aS)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 124783879
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705
N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825967
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826221
(5R,7R)-N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155826329
1-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155826876
N-[[(1S,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155826902
N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826963

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155840827) is N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XHERUULEUFJPAB-HSASPSRMSA-N. The full InChI is InChI=1S/C13H20N4O3S.C2HF3O2/c1-21(18,19)17-6-3-11-10(8-17)9-20-12(11)7-16-13-14-4-2-5-15-13;3-2(4,5)1(6)7/h2,4-5,10-12H,3,6-9H2,1H3,(H,14,15,16);(H,6,7)/t10-,11-,12+;/m1./s1.
What are the key properties of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.42 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).