5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C22H31F3N6O3 — CID 167969223

IUPAC5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1c(NC(C)c2ccn(C)n2)ncnc1N1CC(C)OC2(CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N6O.C2HF3O2/c1-14-11-26(12-20(27-14)8-5-6-9-20)19-15(2)18(21-13-22-19)23-16(3)17-7-10-25(4)24-17;3-2(4,5)1(6)7/h7,10,13-14,16H,5-6,8-9,11-12H2,1-4H3,(H,21,22,23);(H,6,7)
InChIKeyVOHZQKLYCVTCGS-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.86
Rot. Bonds4

About 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 167969223) has the molecular formula C22H31F3N6O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID167969223
Molecular FormulaC22H31F3N6O3
Molecular Weight484.52 g/mol
Exact Mass484.24
IUPAC Name5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1c(NC(C)c2ccn(C)n2)ncnc1N1CC(C)OC2(CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N6O.C2HF3O2/c1-14-11-26(12-20(27-14)8-5-6-9-20)19-15(2)18(21-13-22-19)23-16(3)17-7-10-25(4)24-17;3-2(4,5)1(6)7/h7,10,13-14,16H,5-6,8-9,11-12H2,1-4H3,(H,21,22,23);(H,6,7)
InChIKeyVOHZQKLYCVTCGS-UHFFFAOYSA-N
XLogP3.86
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 167969223) is 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Cc1c(NC(C)c2ccn(C)n2)ncnc1N1CC(C)OC2(CCCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VOHZQKLYCVTCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.C2HF3O2/c1-14-11-26(12-20(27-14)8-5-6-9-20)19-15(2)18(21-13-22-19)23-16(3)17-7-10-25(4)24-17;3-2(4,5)1(6)7/h7,10,13-14,16H,5-6,8-9,11-12H2,1-4H3,(H,21,22,23);(H,6,7).
What are the key properties of 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 484.52 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167969223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).