2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C53H60N12O8S — CID 130425785

About 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 130425785) has the molecular formula C53H60N12O8S and a molecular weight of 1025.21 g/mol. Its IUPAC name is 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 130425785
• Molecular Formula: C53H60N12O8S
• Molecular Weight: 1025.21 g/mol
• Exact Mass: 1024.44
• IUPAC Name: 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
• SMILES: Cc1ncc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(OCc3ncc(NC(=O)c4ccnc(S(C)(=O)=O)c4)cc3-c3cc(N4CCOCC4)nc(N4CC(O)C4)c3)C2)c1
• InChI: InChI=1S/C53H60N12O8S/c1-33-42(24-38(26-56-33)58-51(67)34-6-8-54-45(18-34)53(2,3)4)36-19-46(62-10-14-71-15-11-62)61-49(20-36)65-30-41(31-65)73-32-44-43(25-39(27-57-44)59-52(68)35-7-9-55-50(23-35)74(5,69)70)37-21-47(63-12-16-72-17-13-63)60-48(22-37)64-28-40(66)29-64/h6-9,18-27,40-41,66H,10-17,28-32H2,1-5H3,(H,58,67)(H,59,68)
• InChIKey: YHIYSKCPCSOVNJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 230.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.21
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 130425785) is 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(OCc3ncc(NC(=O)c4ccnc(S(C)(=O)=O)c4)cc3-c3cc(N4CCOCC4)nc(N4CC(O)C4)c3)C2)c1.

What is the InChIKey of 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

The InChIKey is YHIYSKCPCSOVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N12O8S/c1-33-42(24-38(26-56-33)58-51(67)34-6-8-54-45(18-34)53(2,3)4)36-19-46(62-10-14-71-15-11-62)61-49(20-36)65-30-41(31-65)73-32-44-43(25-39(27-57-44)59-52(68)35-7-9-55-50(23-35)74(5,69)70)37-21-47(63-12-16-72-17-13-63)60-48(22-37)64-28-40(66)29-64/h6-9,18-27,40-41,66H,10-17,28-32H2,1-5H3,(H,58,67)(H,59,68).

What are the key properties of 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 1025.21 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[5-[2-[3-[[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-5-[(2-methylsulfonylpyridine-4-carbonyl)amino]-2-pyridinyl]methoxy]azetidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).