4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C22H25F3N6S — CID 134352931

IUPAC4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCn1cc2c(n1)CCCC2N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C22H25F3N6S/c1-29-9-16-17(28-29)3-2-4-18(16)31-11-21(12-31)5-6-30(10-21)19-15-7-14(8-22(23,24)25)32-20(15)27-13-26-19/h7,9,13,18H,2-6,8,10-12H2,1H3
InChIKeyQFPZYAHHNKMSAE-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.12
Rot. Bonds3

About 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134352931) has the molecular formula C22H25F3N6S and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134352931
Molecular FormulaC22H25F3N6S
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Name4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCn1cc2c(n1)CCCC2N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C22H25F3N6S/c1-29-9-16-17(28-29)3-2-4-18(16)31-11-21(12-31)5-6-30(10-21)19-15-7-14(8-22(23,24)25)32-20(15)27-13-26-19/h7,9,13,18H,2-6,8,10-12H2,1H3
InChIKeyQFPZYAHHNKMSAE-UHFFFAOYSA-N
XLogP4.12
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-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-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134352931) is 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is Cn1cc2c(n1)CCCC2N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is QFPZYAHHNKMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6S/c1-29-9-16-17(28-29)3-2-4-18(16)31-11-21(12-31)5-6-30(10-21)19-15-7-14(8-22(23,24)25)32-20(15)27-13-26-19/h7,9,13,18H,2-6,8,10-12H2,1H3.
What are the key properties of 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 462.55 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134352931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).