N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide

C33H41N7O3 — CID 129222378

About N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide

N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide (PubChem CID 129222378) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
• PubChem CID: 129222378
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(OCC(C)O)c(-c3cn4c5c(cccc35)CCC4)n2)c(C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H41N7O3/c1-7-30(42)35-27-17-26(21(2)16-28(27)39(6)15-14-38(4)5)36-33-34-18-29(43-20-22(3)41)31(37-33)25-19-40-13-9-11-23-10-8-12-24(25)32(23)40/h7-8,10,12,16-19,22,41H,1,9,11,13-15,20H2,2-6H3,(H,35,42)(H,34,36,37)
• InChIKey: AWLYVECYQFMXDW-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 107.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide (CID 129222378) is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(OCC(C)O)c(-c3cn4c5c(cccc35)CCC4)n2)c(C)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?

The InChIKey is AWLYVECYQFMXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-7-30(42)35-27-17-26(21(2)16-28(27)39(6)15-14-38(4)5)36-33-34-18-29(43-20-22(3)41)31(37-33)25-19-40-13-9-11-23-10-8-12-24(25)32(23)40/h7-8,10,12,16-19,22,41H,1,9,11,13-15,20H2,2-6H3,(H,35,42)(H,34,36,37).

What are the key properties of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?

N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide has a molecular weight of 583.74 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 129222378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).