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

C20H23F3N6S — CID 134353041

IUPAC4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCn1cc(CN2CC[C@@]3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cn1
InChIInChI=1S/C20H23F3N6S/c1-27-9-14(8-26-27)10-28-4-2-19(11-28)3-5-29(12-19)17-16-6-15(7-20(21,22)23)30-18(16)25-13-24-17/h6,8-9,13H,2-5,7,10-12H2,1H3/t19-/m1/s1
InChIKeyHNALJVGNFVTBFC-LJQANCHMSA-N
MW436.51 g/mol
LogP3.63
Rot. Bonds4

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

4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134353041) has the molecular formula C20H23F3N6S and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134353041
Molecular FormulaC20H23F3N6S
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCn1cc(CN2CC[C@@]3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cn1
InChIInChI=1S/C20H23F3N6S/c1-27-9-14(8-26-27)10-28-4-2-19(11-28)3-5-29(12-19)17-16-6-15(7-20(21,22)23)30-18(16)25-13-24-17/h6,8-9,13H,2-5,7,10-12H2,1H3/t19-/m1/s1
InChIKeyHNALJVGNFVTBFC-LJQANCHMSA-N
XLogP3.63
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134353041) is 4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is Cn1cc(CN2CC[C@@]3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cn1.
What is the InChIKey of 4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is HNALJVGNFVTBFC-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23F3N6S/c1-27-9-14(8-26-27)10-28-4-2-19(11-28)3-5-29(12-19)17-16-6-15(7-20(21,22)23)30-18(16)25-13-24-17/h6,8-9,13H,2-5,7,10-12H2,1H3/t19-/m1/s1.
What are the key properties of 4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 436.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134353041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).