1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea

C28H27ClN8O3S2 — CID 177094842

IUPAC1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea
SMILESNC1c2ncccc2CC12CCN(c1cnc(Sc3ccnc(NC(=O)NS(=O)(=O)c4ccccc4)c3Cl)cn1)CC2
InChIInChI=1S/C28H27ClN8O3S2/c29-23-20(8-12-32-26(23)35-27(38)36-42(39,40)19-6-2-1-3-7-19)41-22-17-33-21(16-34-22)37-13-9-28(10-14-37)15-18-5-4-11-31-24(18)25(28)30/h1-8,11-12,16-17,25H,9-10,13-15,30H2,(H2,32,35,36,38)
InChIKeyGRBXQYALSUEIHH-UHFFFAOYSA-N
MW623.16 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea

1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea (PubChem CID 177094842) has the molecular formula C28H27ClN8O3S2 and a molecular weight of 623.16 g/mol. Its IUPAC name is 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea.

Molecular Properties

Compound Name1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea
PubChem CID177094842
Molecular FormulaC28H27ClN8O3S2
Molecular Weight623.16 g/mol
Exact Mass622.13
IUPAC Name1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea
SMILESNC1c2ncccc2CC12CCN(c1cnc(Sc3ccnc(NC(=O)NS(=O)(=O)c4ccccc4)c3Cl)cn1)CC2
InChIInChI=1S/C28H27ClN8O3S2/c29-23-20(8-12-32-26(23)35-27(38)36-42(39,40)19-6-2-1-3-7-19)41-22-17-33-21(16-34-22)37-13-9-28(10-14-37)15-18-5-4-11-31-24(18)25(28)30/h1-8,11-12,16-17,25H,9-10,13-15,30H2,(H2,32,35,36,38)
InChIKeyGRBXQYALSUEIHH-UHFFFAOYSA-N
XLogP4.42
TPSA156.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.16
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea?
The IUPAC name of 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea (CID 177094842) is 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea.
What is the SMILES notation for 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea?
The canonical SMILES for 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea is NC1c2ncccc2CC12CCN(c1cnc(Sc3ccnc(NC(=O)NS(=O)(=O)c4ccccc4)c3Cl)cn1)CC2.
What is the InChIKey of 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea?
The InChIKey is GRBXQYALSUEIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O3S2/c29-23-20(8-12-32-26(23)35-27(38)36-42(39,40)19-6-2-1-3-7-19)41-22-17-33-21(16-34-22)37-13-9-28(10-14-37)15-18-5-4-11-31-24(18)25(28)30/h1-8,11-12,16-17,25H,9-10,13-15,30H2,(H2,32,35,36,38).
What are the key properties of 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea?
1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea has a molecular weight of 623.16 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea is sourced from PubChem (CID 177094842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).