1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate

C41H43N7O6S — CID 165152614

IUPAC1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C41H43N7O6S/c1-26-44-35(46-38-43-23-34(55-38)27-12-6-5-7-13-27)22-36(45-26)52-21-18-42-37(49)33-24-47(19-20-48(33)40(51)54-41(2,3)4)39(50)53-25-32-30-16-10-8-14-28(30)29-15-9-11-17-31(29)32/h5-17,22-23,32-33H,18-21,24-25H2,1-4H3,(H,42,49)(H,43,44,45,46)/t33-/m0/s1
InChIKeyOQMSXNFZDIRTDG-XIFFEERXSA-N
MW761.90 g/mol
LogP7.02
Rot. Bonds10

About 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate (PubChem CID 165152614) has the molecular formula C41H43N7O6S and a molecular weight of 761.90 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate
PubChem CID165152614
Molecular FormulaC41H43N7O6S
Molecular Weight761.90 g/mol
Exact Mass761.30
IUPAC Name1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C41H43N7O6S/c1-26-44-35(46-38-43-23-34(55-38)27-12-6-5-7-13-27)22-36(45-26)52-21-18-42-37(49)33-24-47(19-20-48(33)40(51)54-41(2,3)4)39(50)53-25-32-30-16-10-8-14-28(30)29-15-9-11-17-31(29)32/h5-17,22-23,32-33H,18-21,24-25H2,1-4H3,(H,42,49)(H,43,44,45,46)/t33-/m0/s1
InChIKeyOQMSXNFZDIRTDG-XIFFEERXSA-N
XLogP7.02
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.90
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate (CID 165152614) is 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate is Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate?
The InChIKey is OQMSXNFZDIRTDG-XIFFEERXSA-N. The full InChI is InChI=1S/C41H43N7O6S/c1-26-44-35(46-38-43-23-34(55-38)27-12-6-5-7-13-27)22-36(45-26)52-21-18-42-37(49)33-24-47(19-20-48(33)40(51)54-41(2,3)4)39(50)53-25-32-30-16-10-8-14-28(30)29-15-9-11-17-31(29)32/h5-17,22-23,32-33H,18-21,24-25H2,1-4H3,(H,42,49)(H,43,44,45,46)/t33-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate has a molecular weight of 761.90 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 165152614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).