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

C17H23F3N4O5S — CID 155836769

IUPACN-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c20-23(21,12-2-3-12)19-7-4-11-10-22-14(13(11)9-19)8-18-15-16-5-1-6-17-15;3-2(4,5)1(6)7/h1,5-6,11-14H,2-4,7-10H2,(H,16,17,18);(H,6,7)/t11-,13-,14+;/m0./s1
InChIKeyPIYQZHBCOJGOHT-UVBMRUIMSA-N
MW452.46 g/mol
LogP1.35
Rot. Bonds5

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

N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155836769) has the molecular formula C17H23F3N4O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155836769
Molecular FormulaC17H23F3N4O5S
Molecular Weight452.46 g/mol
Exact Mass452.13
IUPAC NameN-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c20-23(21,12-2-3-12)19-7-4-11-10-22-14(13(11)9-19)8-18-15-16-5-1-6-17-15;3-2(4,5)1(6)7/h1,5-6,11-14H,2-4,7-10H2,(H,16,17,18);(H,6,7)/t11-,13-,14+;/m0./s1
InChIKeyPIYQZHBCOJGOHT-UVBMRUIMSA-N
XLogP1.35
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-Cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743445
(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
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824099
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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155836769) is N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PIYQZHBCOJGOHT-UVBMRUIMSA-N. The full InChI is InChI=1S/C15H22N4O3S.C2HF3O2/c20-23(21,12-2-3-12)19-7-4-11-10-22-14(13(11)9-19)8-18-15-16-5-1-6-17-15;3-2(4,5)1(6)7/h1,5-6,11-14H,2-4,7-10H2,(H,16,17,18);(H,6,7)/t11-,13-,14+;/m0./s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 452.46 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).