N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H37N7O4 — CID 138538538

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 138538538) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 138538538
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(NCCOC)cc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H37N7O4/c1-7-27(37)32-23-18-24(26(40-6)19-25(23)36(4)16-15-35(2)3)34-29-31-13-12-22(33-29)28(38)20-8-10-21(11-9-20)30-14-17-39-5/h7-13,18-19,30H,1,14-17H2,2-6H3,(H,32,37)(H,31,33,34)
• InChIKey: JJMADMITDJUTLQ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 138538538) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(NCCOC)cc3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is JJMADMITDJUTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-7-27(37)32-23-18-24(26(40-6)19-25(23)36(4)16-15-35(2)3)34-29-31-13-12-22(33-29)28(38)20-8-10-21(11-9-20)30-14-17-39-5/h7-13,18-19,30H,1,14-17H2,2-6H3,(H,32,37)(H,31,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 547.66 g/mol, XLogP of 3.64, 15 rotatable bonds, 3 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-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 138538538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).