4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine

C21H28N6S — CID 72930094

IUPAC4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine
SMILESCCCCN1CCc2[nH]cnc2C12CCN(c1ncnc3sc(C)cc13)CC2
InChIInChI=1S/C21H28N6S/c1-3-4-8-27-9-5-17-18(23-13-22-17)21(27)6-10-26(11-7-21)19-16-12-15(2)28-20(16)25-14-24-19/h12-14H,3-11H2,1-2H3,(H,22,23)
InChIKeyOUDKBXPXDLIPPD-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.88
Rot. Bonds4

About 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine

4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine (PubChem CID 72930094) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine
PubChem CID72930094
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine
SMILESCCCCN1CCc2[nH]cnc2C12CCN(c1ncnc3sc(C)cc13)CC2
InChIInChI=1S/C21H28N6S/c1-3-4-8-27-9-5-17-18(23-13-22-17)21(27)6-10-26(11-7-21)19-16-12-15(2)28-20(16)25-14-24-19/h12-14H,3-11H2,1-2H3,(H,22,23)
InChIKeyOUDKBXPXDLIPPD-UHFFFAOYSA-N
XLogP3.88
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine (CID 72930094) is 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine is CCCCN1CCc2[nH]cnc2C12CCN(c1ncnc3sc(C)cc13)CC2.
What is the InChIKey of 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is OUDKBXPXDLIPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-3-4-8-27-9-5-17-18(23-13-22-17)21(27)6-10-26(11-7-21)19-16-12-15(2)28-20(16)25-14-24-19/h12-14H,3-11H2,1-2H3,(H,22,23).
What are the key properties of 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine?
4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 396.56 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 72930094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).