tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

C40H48N8O4S — CID 170087814

About tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 170087814) has the molecular formula C40H48N8O4S and a molecular weight of 736.94 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 170087814
• Molecular Formula: C40H48N8O4S
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.35
• IUPAC Name: tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)C[C@]1(C)N(C)S(C)(=O)=O
• InChI: InChI=1S/C40H48N8O4S/c1-26-24-47(25-39(26,5)46(6)53(7,50)51)30-12-8-11-27(23-30)32-18-19-33-36(43-32)48(35(44-33)31-13-9-22-42-34(31)41)29-16-14-28(15-17-29)40(20-10-21-40)45-37(49)52-38(2,3)4/h8-9,11-19,22-23,26H,10,20-21,24-25H2,1-7H3,(H2,41,42)(H,45,49)/t26?,39-/m0/s1
• InChIKey: MWBDXKPFUKDMHD-NKBYYLOESA-N
• XLogP: 6.74
• TPSA: 148.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 170087814) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)C[C@]1(C)N(C)S(C)(=O)=O.

What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is MWBDXKPFUKDMHD-NKBYYLOESA-N. The full InChI is InChI=1S/C40H48N8O4S/c1-26-24-47(25-39(26,5)46(6)53(7,50)51)30-12-8-11-27(23-30)32-18-19-33-36(43-32)48(35(44-33)31-13-9-22-42-34(31)41)29-16-14-28(15-17-29)40(20-10-21-40)45-37(49)52-38(2,3)4/h8-9,11-19,22-23,26H,10,20-21,24-25H2,1-7H3,(H2,41,42)(H,45,49)/t26?,39-/m0/s1.

What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 736.94 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 170087814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).