N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C32H40N8O4 — CID 178145723

About N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 178145723) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 178145723
• Molecular Formula: C32H40N8O4
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.32
• IUPAC Name: N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(c2cccc4c2OCC4)C(=O)N(C(C)C)C3)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H40N8O4/c1-8-28(41)34-23-16-24(27(43-7)17-26(23)38(6)14-13-37(4)5)35-31-33-18-22-19-39(20(2)3)32(42)40(30(22)36-31)25-11-9-10-21-12-15-44-29(21)25/h8-11,16-18,20H,1,12-15,19H2,2-7H3,(H,34,41)(H,33,35,36)
• InChIKey: XZBHHRKERHBKGT-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	4.77
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-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 178145723) is N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(c2cccc4c2OCC4)C(=O)N(C(C)C)C3)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XZBHHRKERHBKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-8-28(41)34-23-16-24(27(43-7)17-26(23)38(6)14-13-37(4)5)35-31-33-18-22-19-39(20(2)3)32(42)40(30(22)36-31)25-11-9-10-21-12-15-44-29(21)25/h8-11,16-18,20H,1,12-15,19H2,2-7H3,(H,34,41)(H,33,35,36).

What are the key properties of N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 600.72 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 178145723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).