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

C29H36N6O4 — CID 138538869

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 138538869) 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-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 138538869
• 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-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(OC(C)C)cc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H36N6O4/c1-8-27(36)31-23-17-24(26(38-7)18-25(23)35(6)16-15-34(4)5)33-29-30-14-13-22(32-29)28(37)20-9-11-21(12-10-20)39-19(2)3/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,36)(H,30,32,33)
• InChIKey: FCZMBGKQQSOLAO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• 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-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 138538869) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propan-2-yloxybenzoyl)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-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

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

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

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 532.65 g/mol, XLogP of 4.37, 13 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-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 138538869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).