2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C26H26ClN7O3 — CID 166630731

About 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 166630731) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 166630731
• Molecular Formula: C26H26ClN7O3
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C=CC(=O)NCC(=O)N1CC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C1
• InChI: InChI=1S/C26H26ClN7O3/c1-3-22(35)29-13-23(36)34-14-17(15-34)16-8-10-18(11-9-16)31-26-30-12-20(27)24(33-26)32-21-7-5-4-6-19(21)25(37)28-2/h3-12,17H,1,13-15H2,2H3,(H,28,37)(H,29,35)(H2,30,31,32,33)
• InChIKey: KZJKPRMNBOMSSY-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 128.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 166630731) is 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)NCC(=O)N1CC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C1.

What is the InChIKey of 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is KZJKPRMNBOMSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-3-22(35)29-13-23(36)34-14-17(15-34)16-8-10-18(11-9-16)31-26-30-12-20(27)24(33-26)32-21-7-5-4-6-19(21)25(37)28-2/h3-12,17H,1,13-15H2,2H3,(H,28,37)(H,29,35)(H2,30,31,32,33).

What are the key properties of 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 519.99 g/mol, XLogP of 3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 166630731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).