(3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

C21H25F3N4O4S — CID 155823652

IUPAC(3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2S.C2HF3O2/c1-14-4-12-26-16(14)17(24)23-9-5-19(6-10-23)13-15(3-11-25-19)22-18-20-7-2-8-21-18;3-2(4,5)1(6)7/h2,4,7-8,12,15H,3,5-6,9-11,13H2,1H3,(H,20,21,22);(H,6,7)
InChIKeyWCHOVOLDCWAHEL-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.75
Rot. Bonds3

About (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

(3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155823652) has the molecular formula C21H25F3N4O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155823652
Molecular FormulaC21H25F3N4O4S
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC Name(3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2S.C2HF3O2/c1-14-4-12-26-16(14)17(24)23-9-5-19(6-10-23)13-15(3-11-25-19)22-18-20-7-2-8-21-18;3-2(4,5)1(6)7/h2,4,7-8,12,15H,3,5-6,9-11,13H2,1H3,(H,20,21,22);(H,6,7)
InChIKeyWCHOVOLDCWAHEL-UHFFFAOYSA-N
XLogP3.75
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155823652) is (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WCHOVOLDCWAHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.C2HF3O2/c1-14-4-12-26-16(14)17(24)23-9-5-19(6-10-23)13-15(3-11-25-19)22-18-20-7-2-8-21-18;3-2(4,5)1(6)7/h2,4,7-8,12,15H,3,5-6,9-11,13H2,1H3,(H,20,21,22);(H,6,7).
What are the key properties of (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
(3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 486.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).