N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

C25H28ClN7O5 — CID 175094382

About N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175094382) has the molecular formula C25H28ClN7O5 and a molecular weight of 542.00 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175094382
• Molecular Formula: C25H28ClN7O5
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3CON4O)n2)c(OC)cc1OCCN(C)C
• InChI: InChI=1S/C25H28ClN7O5/c1-5-23(34)28-19-11-18(21(36-4)12-22(19)37-10-9-32(2)3)30-25-27-13-16(26)24(31-25)29-17-7-6-8-20-15(17)14-38-33(20)35/h5-8,11-13,35H,1,9-10,14H2,2-4H3,(H,28,34)(H2,27,29,30,31)
• InChIKey: FKWNTANLRGNDLQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 133.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 175094382) is N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3CON4O)n2)c(OC)cc1OCCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is FKWNTANLRGNDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O5/c1-5-23(34)28-19-11-18(21(36-4)12-22(19)37-10-9-32(2)3)30-25-27-13-16(26)24(31-25)29-17-7-6-8-20-15(17)14-38-33(20)35/h5-8,11-13,35H,1,9-10,14H2,2-4H3,(H,28,34)(H2,27,29,30,31).

What are the key properties of N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 542.00 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175094382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).