N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride

C26H30ClN7O4 — CID 135237164

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride (PubChem CID 135237164) has the molecular formula C26H30ClN7O4 and a molecular weight of 540.02 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride
• PubChem CID: 135237164
• Molecular Formula: C26H30ClN7O4
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.20
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)oc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.Cl
• InChI: InChI=1S/C26H29N7O4.ClH/c1-6-24(34)28-17-15-18(22(36-5)16-20(17)32(4)14-13-31(2)3)29-25-27-12-11-23(30-25)33-19-9-7-8-10-21(19)37-26(33)35;/h6-12,15-16H,1,13-14H2,2-5H3,(H,28,34)(H,27,29,30);1H
• InChIKey: HFYDJEHVOWCBIV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 117.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride (CID 135237164) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride is C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)oc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.Cl.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride?

The InChIKey is HFYDJEHVOWCBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4.ClH/c1-6-24(34)28-17-15-18(22(36-5)16-20(17)32(4)14-13-31(2)3)29-25-27-12-11-23(30-25)33-19-9-7-8-10-21(19)37-26(33)35;/h6-12,15-16H,1,13-14H2,2-5H3,(H,28,34)(H,27,29,30);1H.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride has a molecular weight of 540.02 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-benzoxazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 135237164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).