tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C44H39ClN10O6S2 — CID 134456990

IUPACtert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccc(-c5nc(Cl)cc(-c6cnc7c(ccn7S(=O)(=O)c7ccccc7)c6)n5)cc4)c3)ncn2)CC1
InChIInChI=1S/C44H39ClN10O6S2/c1-44(2,3)61-43(56)53-17-15-33(16-18-53)50-39-24-36(48-27-49-39)31-21-29-13-20-55(41(29)46-25-31)63(59,60)35-11-9-28(10-12-35)40-51-37(23-38(45)52-40)32-22-30-14-19-54(42(30)47-26-32)62(57,58)34-7-5-4-6-8-34/h4-14,19-27,33H,15-18H2,1-3H3,(H,48,49,50)
InChIKeyYEARTAHFKJFQHS-UHFFFAOYSA-N
MW903.45 g/mol
LogP7.91
Rot. Bonds9

About tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 134456990) has the molecular formula C44H39ClN10O6S2 and a molecular weight of 903.45 g/mol. Its IUPAC name is tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID134456990
Molecular FormulaC44H39ClN10O6S2
Molecular Weight903.45 g/mol
Exact Mass902.22
IUPAC Nametert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccc(-c5nc(Cl)cc(-c6cnc7c(ccn7S(=O)(=O)c7ccccc7)c6)n5)cc4)c3)ncn2)CC1
InChIInChI=1S/C44H39ClN10O6S2/c1-44(2,3)61-43(56)53-17-15-33(16-18-53)50-39-24-36(48-27-49-39)31-21-29-13-20-55(41(29)46-25-31)63(59,60)35-11-9-28(10-12-35)40-51-37(23-38(45)52-40)32-22-30-14-19-54(42(30)47-26-32)62(57,58)34-7-5-4-6-8-34/h4-14,19-27,33H,15-18H2,1-3H3,(H,48,49,50)
InChIKeyYEARTAHFKJFQHS-UHFFFAOYSA-N
XLogP7.91
TPSA197.05 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.45
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate 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 tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 134456990) is tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccc(-c5nc(Cl)cc(-c6cnc7c(ccn7S(=O)(=O)c7ccccc7)c6)n5)cc4)c3)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is YEARTAHFKJFQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39ClN10O6S2/c1-44(2,3)61-43(56)53-17-15-33(16-18-53)50-39-24-36(48-27-49-39)31-21-29-13-20-55(41(29)46-25-31)63(59,60)35-11-9-28(10-12-35)40-51-37(23-38(45)52-40)32-22-30-14-19-54(42(30)47-26-32)62(57,58)34-7-5-4-6-8-34/h4-14,19-27,33H,15-18H2,1-3H3,(H,48,49,50).
What are the key properties of tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 903.45 g/mol, XLogP of 7.91, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 134456990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).