3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H35ClFN9O4S — CID 168872369

IUPAC3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1NCc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C32H35ClFN9O4S/c1-16-26(38-12-17-2-3-18-19(25(17)34)14-43(31(18)46)20-4-5-23(44)41-29(20)45)32(15-47-16)7-10-42(11-8-32)22-13-39-30(28(36)40-22)48-21-6-9-37-27(35)24(21)33/h2-3,6,9,13,16,20,26,38H,4-5,7-8,10-12,14-15H2,1H3,(H2,35,37)(H2,36,40)(H,41,44,45)/t16-,20?,26+/m0/s1
InChIKeyVWYFQOUTBPVDNX-JNSPCWLNSA-N
MW696.21 g/mol
LogP2.90
Rot. Bonds7

About 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168872369) has the molecular formula C32H35ClFN9O4S and a molecular weight of 696.21 g/mol. Its IUPAC name is 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168872369
Molecular FormulaC32H35ClFN9O4S
Molecular Weight696.21 g/mol
Exact Mass695.22
IUPAC Name3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1NCc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C32H35ClFN9O4S/c1-16-26(38-12-17-2-3-18-19(25(17)34)14-43(31(18)46)20-4-5-23(44)41-29(20)45)32(15-47-16)7-10-42(11-8-32)22-13-39-30(28(36)40-22)48-21-6-9-37-27(35)24(21)33/h2-3,6,9,13,16,20,26,38H,4-5,7-8,10-12,14-15H2,1H3,(H2,35,37)(H2,36,40)(H,41,44,45)/t16-,20?,26+/m0/s1
InChIKeyVWYFQOUTBPVDNX-JNSPCWLNSA-N
XLogP2.90
TPSA181.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.21
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
CID 168872175
5-[[[(3S,4S)-8-[6-amino-5-[(2-amino-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175906533
8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123693552
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
(3aR)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5,4'-piperidine]-4-amine
CID 150621154
7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
CID 123271805
3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-(3-cyclopropyl-8-azaspiro[4.5]dec-2-en-8-yl)pyrazin-2-amine
CID 163831275
8-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
CID 167176008
1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 172547402
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine
CID 123510946
(5S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 135337300

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168872369) is 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1NCc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VWYFQOUTBPVDNX-JNSPCWLNSA-N. The full InChI is InChI=1S/C32H35ClFN9O4S/c1-16-26(38-12-17-2-3-18-19(25(17)34)14-43(31(18)46)20-4-5-23(44)41-29(20)45)32(15-47-16)7-10-42(11-8-32)22-13-39-30(28(36)40-22)48-21-6-9-37-27(35)24(21)33/h2-3,6,9,13,16,20,26,38H,4-5,7-8,10-12,14-15H2,1H3,(H2,35,37)(H2,36,40)(H,41,44,45)/t16-,20?,26+/m0/s1.
What are the key properties of 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 696.21 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168872369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).