ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate

C33H42Cl2N6O4 — CID 90070686

IUPACditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC(NCc2cccc(-c3cnc(N)c(NCc4c(Cl)cccc4Cl)n3)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H42Cl2N6O4/c1-32(2,3)44-30(42)27-16-22(13-14-41(27)31(43)45-33(4,5)6)37-17-20-9-7-10-21(15-20)26-19-38-28(36)29(40-26)39-18-23-24(34)11-8-12-25(23)35/h7-12,15,19,22,27,37H,13-14,16-18H2,1-6H3,(H2,36,38)(H,39,40)/t22?,27-/m1/s1
InChIKeyQIGAHWVEVPXKND-RZIURPKCSA-N
MW657.64 g/mol
LogP6.84
Rot. Bonds8

About ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate

ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate (PubChem CID 90070686) has the molecular formula C33H42Cl2N6O4 and a molecular weight of 657.64 g/mol. Its IUPAC name is ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate
PubChem CID90070686
Molecular FormulaC33H42Cl2N6O4
Molecular Weight657.64 g/mol
Exact Mass656.26
IUPAC Nameditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC(NCc2cccc(-c3cnc(N)c(NCc4c(Cl)cccc4Cl)n3)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H42Cl2N6O4/c1-32(2,3)44-30(42)27-16-22(13-14-41(27)31(43)45-33(4,5)6)37-17-20-9-7-10-21(15-20)26-19-38-28(36)29(40-26)39-18-23-24(34)11-8-12-25(23)35/h7-12,15,19,22,27,37H,13-14,16-18H2,1-6H3,(H2,36,38)(H,39,40)/t22?,27-/m1/s1
InChIKeyQIGAHWVEVPXKND-RZIURPKCSA-N
XLogP6.84
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.64
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate (CID 90070686) is ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@H]1CC(NCc2cccc(-c3cnc(N)c(NCc4c(Cl)cccc4Cl)n3)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate?
The InChIKey is QIGAHWVEVPXKND-RZIURPKCSA-N. The full InChI is InChI=1S/C33H42Cl2N6O4/c1-32(2,3)44-30(42)27-16-22(13-14-41(27)31(43)45-33(4,5)6)37-17-20-9-7-10-21(15-20)26-19-38-28(36)29(40-26)39-18-23-24(34)11-8-12-25(23)35/h7-12,15,19,22,27,37H,13-14,16-18H2,1-6H3,(H2,36,38)(H,39,40)/t22?,27-/m1/s1.
What are the key properties of ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate?
ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate has a molecular weight of 657.64 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 90070686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).