4-[6-[(4S)-4-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 176639015

IUPAC4-[6-[(4S)-4-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
SMILESN[C@@H]1c2ncsc2CC12CCN(c1cnc3c(N4CCN5C(=O)CCc6cccc4c65)n[nH]c3n1)CC2
InChIInChI=1S/C26H27N9OS/c27-23-20-17(37-14-29-20)12-26(23)6-8-33(9-7-26)18-13-28-21-24(30-18)31-32-25(21)34-10-11-35-19(36)5-4-15-2-1-3-16(34)22(15)35/h1-3,13-14,23H,4-12,27H2,(H,30,31,32)/t23-/m1/s1
InChIKeyUSFHGAGVDPZZPW-HSZRJFAPSA-N
MW513.63 g/mol
LogP3.08
Rot. Bonds2

About 4-[6-[(4S)-4-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-[(4S)-4-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 176639015) has the molecular formula C26H27N9OS and a molecular weight of 513.63 g/mol. Its IUPAC name is 4-[6-[(4S)-4-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-[(4S)-4-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 CID176639015
Molecular FormulaC26H27N9OS
Molecular Weight513.63 g/mol
Exact Mass513.21
IUPAC Name4-[6-[(4S)-4-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
SMILESN[C@@H]1c2ncsc2CC12CCN(c1cnc3c(N4CCN5C(=O)CCc6cccc4c65)n[nH]c3n1)CC2
InChIInChI=1S/C26H27N9OS/c27-23-20-17(37-14-29-20)12-26(23)6-8-33(9-7-26)18-13-28-21-24(30-18)31-32-25(21)34-10-11-35-19(36)5-4-15-2-1-3-16(34)22(15)35/h1-3,13-14,23H,4-12,27H2,(H,30,31,32)/t23-/m1/s1
InChIKeyUSFHGAGVDPZZPW-HSZRJFAPSA-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-[(4S)-4-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

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Related Compounds

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
(3R)-7-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-azaspiro[3.5]nonan-3-amine
CID 135388355
(3S)-7-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-azaspiro[3.5]nonan-3-amine
CID 135388147
(3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366391
N-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methanesulfonamide
CID 135388909
(3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366294
6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3H-quinazolin-4-one
CID 167307661
[3-amino-5-(4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl)pyrazin-2-yl]-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methanone
CID 170683208
[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methanone
CID 170682899
(3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135388882
3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione
CID 171473476
[1-[3-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
CID 142484325

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4S)-4-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-[(4S)-4-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 176639015) is 4-[6-[(4S)-4-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-[(4S)-4-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-[(4S)-4-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 N[C@@H]1c2ncsc2CC12CCN(c1cnc3c(N4CCN5C(=O)CCc6cccc4c65)n[nH]c3n1)CC2.
What is the InChIKey of 4-[6-[(4S)-4-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 USFHGAGVDPZZPW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N9OS/c27-23-20-17(37-14-29-20)12-26(23)6-8-33(9-7-26)18-13-28-21-24(30-18)31-32-25(21)34-10-11-35-19(36)5-4-15-2-1-3-16(34)22(15)35/h1-3,13-14,23H,4-12,27H2,(H,30,31,32)/t23-/m1/s1.
What are the key properties of 4-[6-[(4S)-4-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-[(4S)-4-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-[(4S)-4-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 176639015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).