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

C32H40FN9O2S — CID 175906533

IUPAC5-[[[(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
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4)c(N)n3)CC2)[C@@H]1NCc1cc2c(cc1F)C(=O)N(C1CCCNC1)C2
InChIInChI=1S/C32H40FN9O2S/c1-19-28(38-14-20-11-21-17-42(22-3-2-7-36-15-22)31(43)24(21)13-25(20)33)32(18-44-19)5-9-41(10-6-32)27-16-39-30(29(35)40-27)45-23-4-8-37-26(34)12-23/h4,8,11-13,16,19,22,28,36,38H,2-3,5-7,9-10,14-15,17-18H2,1H3,(H2,34,37)(H2,35,40)/t19-,22?,28+/m0/s1
InChIKeyYNVFWFRSYAMACZ-XKNQNVPUSA-N
MW633.80 g/mol
LogP3.20
Rot. Bonds7

About 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

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 (PubChem CID 175906533) has the molecular formula C32H40FN9O2S and a molecular weight of 633.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[[(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
PubChem CID175906533
Molecular FormulaC32H40FN9O2S
Molecular Weight633.80 g/mol
Exact Mass633.30
IUPAC Name5-[[[(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
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4)c(N)n3)CC2)[C@@H]1NCc1cc2c(cc1F)C(=O)N(C1CCCNC1)C2
InChIInChI=1S/C32H40FN9O2S/c1-19-28(38-14-20-11-21-17-42(22-3-2-7-36-15-22)31(43)24(21)13-25(20)33)32(18-44-19)5-9-41(10-6-32)27-16-39-30(29(35)40-27)45-23-4-8-37-26(34)12-23/h4,8,11-13,16,19,22,28,36,38H,2-3,5-7,9-10,14-15,17-18H2,1H3,(H2,34,37)(H2,35,40)/t19-,22?,28+/m0/s1
InChIKeyYNVFWFRSYAMACZ-XKNQNVPUSA-N
XLogP3.20
TPSA147.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4)c(N)n3)CC2)[C@@H]1NCc1cc2c(cc1F)C(=O)N(C1CCCNC1)C2.
What is the InChIKey of 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?
The InChIKey is YNVFWFRSYAMACZ-XKNQNVPUSA-N. The full InChI is InChI=1S/C32H40FN9O2S/c1-19-28(38-14-20-11-21-17-42(22-3-2-7-36-15-22)31(43)24(21)13-25(20)33)32(18-44-19)5-9-41(10-6-32)27-16-39-30(29(35)40-27)45-23-4-8-37-26(34)12-23/h4,8,11-13,16,19,22,28,36,38H,2-3,5-7,9-10,14-15,17-18H2,1H3,(H2,34,37)(H2,35,40)/t19-,22?,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 633.80 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175906533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).