6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine

C56H54F2N10O10S2 — CID 166971095

IUPAC6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(CN[C@@H]3CC(c4nc(N)c(-c5cc(-c6ccc(CN[C@H]7CCOC7)cc6F)no5)nc4-c4ccc(S(=O)(=O)C5CCOC5)cc4)CO3)cc2F)no1
InChIInChI=1S/C56H54F2N10O10S2/c57-43-19-31(24-61-36-13-16-73-28-36)1-11-41(43)46-23-49(78-68-46)54-56(60)66-52(51(65-54)34-5-9-38(10-6-34)80(71,72)40-15-18-75-30-40)35-21-50(76-27-35)62-25-32-2-12-42(44(58)20-32)45-22-48(77-67-45)53-55(59)63-26-47(64-53)33-3-7-37(8-4-33)79(69,70)39-14-17-74-29-39/h1-12,19-20,22-23,26,35-36,39-40,50,61-62H,13-18,21,24-25,27-30H2,(H2,59,63)(H2,60,66)/t35?,36-,39?,40?,50-/m0/s1
InChIKeyXRQFDBVBUUDQKF-XBKIOOIASA-N
MW1129.24 g/mol
LogP7.31
Rot. Bonds17

About 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine

6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 166971095) has the molecular formula C56H54F2N10O10S2 and a molecular weight of 1129.24 g/mol. Its IUPAC name is 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID166971095
Molecular FormulaC56H54F2N10O10S2
Molecular Weight1129.24 g/mol
Exact Mass1128.34
IUPAC Name6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(CN[C@@H]3CC(c4nc(N)c(-c5cc(-c6ccc(CN[C@H]7CCOC7)cc6F)no5)nc4-c4ccc(S(=O)(=O)C5CCOC5)cc4)CO3)cc2F)no1
InChIInChI=1S/C56H54F2N10O10S2/c57-43-19-31(24-61-36-13-16-73-28-36)1-11-41(43)46-23-49(78-68-46)54-56(60)66-52(51(65-54)34-5-9-38(10-6-34)80(71,72)40-15-18-75-30-40)35-21-50(76-27-35)62-25-32-2-12-42(44(58)20-32)45-22-48(77-67-45)53-55(59)63-26-47(64-53)33-3-7-37(8-4-33)79(69,70)39-14-17-74-29-39/h1-12,19-20,22-23,26,35-36,39-40,50,61-62H,13-18,21,24-25,27-30H2,(H2,59,63)(H2,60,66)/t35?,36-,39?,40?,50-/m0/s1
InChIKeyXRQFDBVBUUDQKF-XBKIOOIASA-N
XLogP7.31
TPSA284.92 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.24
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (CID 166971095) is 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(CN[C@@H]3CC(c4nc(N)c(-c5cc(-c6ccc(CN[C@H]7CCOC7)cc6F)no5)nc4-c4ccc(S(=O)(=O)C5CCOC5)cc4)CO3)cc2F)no1.
What is the InChIKey of 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is XRQFDBVBUUDQKF-XBKIOOIASA-N. The full InChI is InChI=1S/C56H54F2N10O10S2/c57-43-19-31(24-61-36-13-16-73-28-36)1-11-41(43)46-23-49(78-68-46)54-56(60)66-52(51(65-54)34-5-9-38(10-6-34)80(71,72)40-15-18-75-30-40)35-21-50(76-27-35)62-25-32-2-12-42(44(58)20-32)45-22-48(77-67-45)53-55(59)63-26-47(64-53)33-3-7-37(8-4-33)79(69,70)39-14-17-74-29-39/h1-12,19-20,22-23,26,35-36,39-40,50,61-62H,13-18,21,24-25,27-30H2,(H2,59,63)(H2,60,66)/t35?,36-,39?,40?,50-/m0/s1.
What are the key properties of 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 1129.24 g/mol, XLogP of 7.31, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-5-[[4-[5-[3-amino-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-3-yl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 166971095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).