(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one

C36H42Cl2N10O2 — CID 139416250

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C)C[C@@H]5CCC(=O)N5)c(NC)n4)c3Cl)c2Cl)cnc1CN(C)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H42Cl2N10O2/c1-39-35-29(19-47(3)17-21-11-13-31(49)43-21)41-15-27(45-35)25-9-5-7-23(33(25)37)24-8-6-10-26(34(24)38)28-16-42-30(36(40-2)46-28)20-48(4)18-22-12-14-32(50)44-22/h5-10,15-16,21-22H,11-14,17-20H2,1-4H3,(H,39,45)(H,40,46)(H,43,49)(H,44,50)/t21-,22-/m0/s1
InChIKeyNFZHFKTZRPMYKQ-VXKWHMMOSA-N
MW717.71 g/mol
LogP5.08
Rot. Bonds13

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one (PubChem CID 139416250) has the molecular formula C36H42Cl2N10O2 and a molecular weight of 717.71 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one
PubChem CID139416250
Molecular FormulaC36H42Cl2N10O2
Molecular Weight717.71 g/mol
Exact Mass716.29
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C)C[C@@H]5CCC(=O)N5)c(NC)n4)c3Cl)c2Cl)cnc1CN(C)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H42Cl2N10O2/c1-39-35-29(19-47(3)17-21-11-13-31(49)43-21)41-15-27(45-35)25-9-5-7-23(33(25)37)24-8-6-10-26(34(24)38)28-16-42-30(36(40-2)46-28)20-48(4)18-22-12-14-32(50)44-22/h5-10,15-16,21-22H,11-14,17-20H2,1-4H3,(H,39,45)(H,40,46)(H,43,49)(H,44,50)/t21-,22-/m0/s1
InChIKeyNFZHFKTZRPMYKQ-VXKWHMMOSA-N
XLogP5.08
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.71
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one (CID 139416250) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one is CNc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C)C[C@@H]5CCC(=O)N5)c(NC)n4)c3Cl)c2Cl)cnc1CN(C)C[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is NFZHFKTZRPMYKQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C36H42Cl2N10O2/c1-39-35-29(19-47(3)17-21-11-13-31(49)43-21)41-15-27(45-35)25-9-5-7-23(33(25)37)24-8-6-10-26(34(24)38)28-16-42-30(36(40-2)46-28)20-48(4)18-22-12-14-32(50)44-22/h5-10,15-16,21-22H,11-14,17-20H2,1-4H3,(H,39,45)(H,40,46)(H,43,49)(H,44,50)/t21-,22-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 717.71 g/mol, XLogP of 5.08, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139416250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).