2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C37H37Cl2N9O3 — CID 139430365

IUPAC2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5c(CN6CC7(CNC(=O)C7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C37H37Cl2N9O3/c1-47-16-21(17-48-19-37(20-48)11-31(50)43-18-37)34-35(47)45-27(15-42-34)25-7-3-5-23(32(25)38)24-6-4-8-26(33(24)39)28-14-41-29(36(46-28)51-2)13-40-12-22-9-10-30(49)44-22/h3-8,14-16,22,40H,9-13,17-20H2,1-2H3,(H,43,50)(H,44,49)/t22-/m1/s1
InChIKeyLYJLULDBNDGADU-JOCHJYFZSA-N
MW726.67 g/mol
LogP4.76
Rot. Bonds10

About 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 139430365) has the molecular formula C37H37Cl2N9O3 and a molecular weight of 726.67 g/mol. Its IUPAC name is 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID139430365
Molecular FormulaC37H37Cl2N9O3
Molecular Weight726.67 g/mol
Exact Mass725.24
IUPAC Name2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5c(CN6CC7(CNC(=O)C7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C37H37Cl2N9O3/c1-47-16-21(17-48-19-37(20-48)11-31(50)43-18-37)34-35(47)45-27(15-42-34)25-7-3-5-23(32(25)38)24-6-4-8-26(33(24)39)28-14-41-29(36(46-28)51-2)13-40-12-22-9-10-30(49)44-22/h3-8,14-16,22,40H,9-13,17-20H2,1-2H3,(H,43,50)(H,44,49)/t22-/m1/s1
InChIKeyLYJLULDBNDGADU-JOCHJYFZSA-N
XLogP4.76
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.67
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 139430365) is 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cnc5c(CN6CC7(CNC(=O)C7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is LYJLULDBNDGADU-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H37Cl2N9O3/c1-47-16-21(17-48-19-37(20-48)11-31(50)43-18-37)34-35(47)45-27(15-42-34)25-7-3-5-23(32(25)38)24-6-4-8-26(33(24)39)28-14-41-29(36(46-28)51-2)13-40-12-22-9-10-30(49)44-22/h3-8,14-16,22,40H,9-13,17-20H2,1-2H3,(H,43,50)(H,44,49)/t22-/m1/s1.
What are the key properties of 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 726.67 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139430365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).