4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one

C26H27N9OS — CID 176639003

IUPAC4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one
SMILESNC1c2scnc2CC12CCN(c1cnc3c(N4CCN5C(=O)CCc6cccc4c65)n[nH]c3n1)CC2
InChIInChI=1S/C26H27N9OS/c27-23-22-16(29-14-37-22)12-26(23)6-8-33(9-7-26)18-13-28-20-24(30-18)31-32-25(20)34-10-11-35-19(36)5-4-15-2-1-3-17(34)21(15)35/h1-3,13-14,23H,4-12,27H2,(H,30,31,32)
InChIKeyNSSCQOAVBLRXSK-UHFFFAOYSA-N
MW513.63 g/mol
LogP3.08
Rot. Bonds2

About 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one

4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one (PubChem CID 176639003) has the molecular formula C26H27N9OS and a molecular weight of 513.63 g/mol. Its IUPAC name is 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one.

Molecular Properties

Compound Name4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one
PubChem CID176639003
Molecular FormulaC26H27N9OS
Molecular Weight513.63 g/mol
Exact Mass513.21
IUPAC Name4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one
SMILESNC1c2scnc2CC12CCN(c1cnc3c(N4CCN5C(=O)CCc6cccc4c65)n[nH]c3n1)CC2
InChIInChI=1S/C26H27N9OS/c27-23-22-16(29-14-37-22)12-26(23)6-8-33(9-7-26)18-13-28-20-24(30-18)31-32-25(20)34-10-11-35-19(36)5-4-15-2-1-3-17(34)21(15)35/h1-3,13-14,23H,4-12,27H2,(H,30,31,32)
InChIKeyNSSCQOAVBLRXSK-UHFFFAOYSA-N
XLogP3.08
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one?
The IUPAC name of 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one (CID 176639003) is 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one.
What is the SMILES notation for 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one?
The canonical SMILES for 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one is NC1c2scnc2CC12CCN(c1cnc3c(N4CCN5C(=O)CCc6cccc4c65)n[nH]c3n1)CC2.
What is the InChIKey of 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one?
The InChIKey is NSSCQOAVBLRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9OS/c27-23-22-16(29-14-37-22)12-26(23)6-8-33(9-7-26)18-13-28-20-24(30-18)31-32-25(20)34-10-11-35-19(36)5-4-15-2-1-3-17(34)21(15)35/h1-3,13-14,23H,4-12,27H2,(H,30,31,32).
What are the key properties of 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one?
4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one has a molecular weight of 513.63 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-one is sourced from PubChem (CID 176639003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).