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

C17H25F3N4O5S — CID 155832349

IUPACN-[[(1S,3aR,7aR)-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@@H]2CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-2-8-23(20,21)19-7-4-13-12(10-19)11-22-14(13)9-18-15-16-5-3-6-17-15;3-2(4,5)1(6)7/h3,5-6,12-14H,2,4,7-11H2,1H3,(H,16,17,18);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyVNUOSVVTVXSDGO-MBLYYGPHSA-N
MW454.47 g/mol
LogP1.60
Rot. Bonds6

About N-[[(1S,3aR,7aR)-5-propylsulfonyl-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-[[(1S,3aR,7aR)-5-propylsulfonyl-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 155832349) has the molecular formula C17H25F3N4O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[[(1S,3aR,7aR)-5-propylsulfonyl-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-[[(1S,3aR,7aR)-5-propylsulfonyl-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 CID155832349
Molecular FormulaC17H25F3N4O5S
Molecular Weight454.47 g/mol
Exact Mass454.15
IUPAC NameN-[[(1S,3aR,7aR)-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@@H]2CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-2-8-23(20,21)19-7-4-13-12(10-19)11-22-14(13)9-18-15-16-5-3-6-17-15;3-2(4,5)1(6)7/h3,5-6,12-14H,2,4,7-11H2,1H3,(H,16,17,18);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyVNUOSVVTVXSDGO-MBLYYGPHSA-N
XLogP1.60
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,3aR,7aR)-5-propylsulfonyl-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

8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
(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-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826160
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
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827498
N-[[(1S,3aR,7aR)-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155827582
9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155828430
9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155829390

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aR,7aR)-5-propylsulfonyl-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-[[(1S,3aR,7aR)-5-propylsulfonyl-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 155832349) is N-[[(1S,3aR,7aR)-5-propylsulfonyl-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-[[(1S,3aR,7aR)-5-propylsulfonyl-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-[[(1S,3aR,7aR)-5-propylsulfonyl-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 CCCS(=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-[[(1S,3aR,7aR)-5-propylsulfonyl-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 VNUOSVVTVXSDGO-MBLYYGPHSA-N. The full InChI is InChI=1S/C15H24N4O3S.C2HF3O2/c1-2-8-23(20,21)19-7-4-13-12(10-19)11-22-14(13)9-18-15-16-5-3-6-17-15;3-2(4,5)1(6)7/h3,5-6,12-14H,2,4,7-11H2,1H3,(H,16,17,18);(H,6,7)/t12-,13-,14-;/m1./s1.
What are the key properties of N-[[(1S,3aR,7aR)-5-propylsulfonyl-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-[[(1S,3aR,7aR)-5-propylsulfonyl-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 454.47 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aR,7aR)-5-propylsulfonyl-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 155832349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).