4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C23H29F3N6S — CID 134353098

IUPAC4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)C(c1cnn(C)c1)N1CC[C@]2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C23H29F3N6S/c1-15(2)19(16-10-29-30(3)11-16)31-6-4-22(12-31)5-7-32(13-22)20-18-8-17(9-23(24,25)26)33-21(18)28-14-27-20/h8,10-11,14-15,19H,4-7,9,12-13H2,1-3H3/t19?,22-/m0/s1
InChIKeyNSGMCJKNCIRQHN-BPARTEKVSA-N
MW478.59 g/mol
LogP4.83
Rot. Bonds5

About 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134353098) has the molecular formula C23H29F3N6S and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134353098
Molecular FormulaC23H29F3N6S
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)C(c1cnn(C)c1)N1CC[C@]2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C23H29F3N6S/c1-15(2)19(16-10-29-30(3)11-16)31-6-4-22(12-31)5-7-32(13-22)20-18-8-17(9-23(24,25)26)33-21(18)28-14-27-20/h8,10-11,14-15,19H,4-7,9,12-13H2,1-3H3/t19?,22-/m0/s1
InChIKeyNSGMCJKNCIRQHN-BPARTEKVSA-N
XLogP4.83
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134353098) is 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC(C)C(c1cnn(C)c1)N1CC[C@]2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is NSGMCJKNCIRQHN-BPARTEKVSA-N. The full InChI is InChI=1S/C23H29F3N6S/c1-15(2)19(16-10-29-30(3)11-16)31-6-4-22(12-31)5-7-32(13-22)20-18-8-17(9-23(24,25)26)33-21(18)28-14-27-20/h8,10-11,14-15,19H,4-7,9,12-13H2,1-3H3/t19?,22-/m0/s1.
What are the key properties of 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 478.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-2-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-2,7-diazaspiro[4.4]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134353098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).