4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one

C29H38ClN5O4 — CID 159694510

About 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one

4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one (PubChem CID 159694510) has the molecular formula C29H38ClN5O4 and a molecular weight of 556.11 g/mol. Its IUPAC name is 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one
• PubChem CID: 159694510
• Molecular Formula: C29H38ClN5O4
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.26
• IUPAC Name: 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC(C)(C(=O)N4CCC4)C3)n2)c1
• InChI: InChI=1S/C29H38ClN5O4/c1-6-8-20(37)14-39-21-9-10-23(30)22(13-21)26-32-25(24(18(3)31)19(4)36)17(2)27(33-26)35-15-29(5,16-35)28(38)34-11-7-12-34/h9-10,13,20,37H,6-8,11-12,14-16,31H2,1-5H3/t20-/m1/s1
• InChIKey: IUFRHBXCMUXQTI-HXUWFJFHSA-N
• XLogP: 3.98
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one?

The IUPAC name of 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one (CID 159694510) is 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one.

What is the SMILES notation for 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one?

The canonical SMILES for 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC(C)(C(=O)N4CCC4)C3)n2)c1.

What is the InChIKey of 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one?

The InChIKey is IUFRHBXCMUXQTI-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H38ClN5O4/c1-6-8-20(37)14-39-21-9-10-23(30)22(13-21)26-32-25(24(18(3)31)19(4)36)17(2)27(33-26)35-15-29(5,16-35)28(38)34-11-7-12-34/h9-10,13,20,37H,6-8,11-12,14-16,31H2,1-5H3/t20-/m1/s1.

What are the key properties of 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one?

4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one has a molecular weight of 556.11 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one is sourced from PubChem (CID 159694510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).