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

C29H36N6O4 — CID 138538868

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 138538868) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 138538868
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(OCCC)cc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H36N6O4/c1-7-17-39-21-11-9-20(10-12-21)28(37)22-13-14-30-29(32-22)33-24-18-23(31-27(36)8-2)25(19-26(24)38-6)35(5)16-15-34(3)4/h8-14,18-19H,2,7,15-17H2,1,3-6H3,(H,31,36)(H,30,32,33)
• InChIKey: FQIXFMMWAPFMAS-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 138538868) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)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-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(OCCC)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-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is FQIXFMMWAPFMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-7-17-39-21-11-9-20(10-12-21)28(37)22-13-14-30-29(32-22)33-24-18-23(31-27(36)8-2)25(19-26(24)38-6)35(5)16-15-34(3)4/h8-14,18-19H,2,7,15-17H2,1,3-6H3,(H,31,36)(H,30,32,33).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 532.65 g/mol, XLogP of 4.37, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 138538868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).