N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H23F3N4O5S — CID 155847038

IUPACN-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2(CCC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c20-23(21,13-2-3-13)19-10-15(11-19)5-4-12(9-22-15)8-18-14-16-6-1-7-17-14;3-2(4,5)1(6)7/h1,6-7,12-13H,2-5,8-11H2,(H,16,17,18);(H,6,7)
InChIKeyMZFGFDMRNQOWMW-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.50
Rot. Bonds5

About N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155847038) has the molecular formula C17H23F3N4O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155847038
Molecular FormulaC17H23F3N4O5S
Molecular Weight452.46 g/mol
Exact Mass452.13
IUPAC NameN-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2(CCC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c20-23(21,13-2-3-13)19-10-15(11-19)5-4-12(9-22-15)8-18-14-16-6-1-7-17-14;3-2(4,5)1(6)7/h1,6-7,12-13H,2-5,8-11H2,(H,16,17,18);(H,6,7)
InChIKeyMZFGFDMRNQOWMW-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(7R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide
CID 124779783
N-[[(7S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide
CID 124779784
N-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide
CID 131643081
[7-[(Pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826065
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
N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831191
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
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155833007
7-cyclopropylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155834007
N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155836472
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155847038) is N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2(CCC(CNc3ncccn3)CO2)C1.
What is the InChIKey of N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MZFGFDMRNQOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S.C2HF3O2/c20-23(21,13-2-3-13)19-10-15(11-19)5-4-12(9-22-15)8-18-14-16-6-1-7-17-14;3-2(4,5)1(6)7/h1,6-7,12-13H,2-5,8-11H2,(H,16,17,18);(H,6,7).
What are the key properties of N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 452.46 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).