2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide

C55H61N13O7 — CID 130425805

About 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 130425805) has the molecular formula C55H61N13O7 and a molecular weight of 1016.18 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 130425805
• Molecular Formula: C55H61N13O7
• Molecular Weight: 1016.18 g/mol
• Exact Mass: 1015.48
• IUPAC Name: 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide
• SMILES: Cc1ncc(NC(=O)c2ccnc(C(C)(C)O)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(OCc3ncc(NC(=O)c4ccnc(C(C)(C)C#N)c4)cc3-c3cc(N4CCOCC4)nc(N4CC(O)C4)c3)C2)c1
• InChI: InChI=1S/C55H61N13O7/c1-34-43(24-39(26-59-34)61-53(71)36-7-9-58-47(19-36)55(4,5)72)37-20-48(65-10-14-73-15-11-65)64-51(21-37)68-30-42(31-68)75-32-45-44(25-40(27-60-45)62-52(70)35-6-8-57-46(18-35)54(2,3)33-56)38-22-49(66-12-16-74-17-13-66)63-50(23-38)67-28-41(69)29-67/h6-9,18-27,41-42,69,72H,10-17,28-32H2,1-5H3,(H,61,71)(H,62,70)
• InChIKey: UXCNZRYIPOOFQZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 240.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.18
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide (CID 130425805) is 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide.

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

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

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

The InChIKey is UXCNZRYIPOOFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61N13O7/c1-34-43(24-39(26-59-34)61-53(71)36-7-9-58-47(19-36)55(4,5)72)37-20-48(65-10-14-73-15-11-65)64-51(21-37)68-30-42(31-68)75-32-45-44(25-40(27-60-45)62-52(70)35-6-8-57-46(18-35)54(2,3)33-56)38-22-49(66-12-16-74-17-13-66)63-50(23-38)67-28-41(69)29-67/h6-9,18-27,41-42,69,72H,10-17,28-32H2,1-5H3,(H,61,71)(H,62,70).

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

2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 1016.18 g/mol, XLogP of 5.49, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-[[1-[4-[5-[[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).