N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H34N8O3 — CID 155465200

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155465200) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155465200
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n4c5c(cccc53)CCC4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H34N8O3/c1-6-26(38)31-20-17-21(24(40-5)18-23(20)35(4)16-15-34(2)3)32-28-30-13-12-25(33-28)37-22-11-7-9-19-10-8-14-36(27(19)22)29(37)39/h6-7,9,11-13,17-18H,1,8,10,14-16H2,2-5H3,(H,31,38)(H,30,32,33)
• InChIKey: HGLUZOILNLSYAM-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 109.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 155465200) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n4c5c(cccc53)CCC4)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is HGLUZOILNLSYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-6-26(38)31-20-17-21(24(40-5)18-23(20)35(4)16-15-34(2)3)32-28-30-13-12-25(33-28)37-22-11-7-9-19-10-8-14-36(27(19)22)29(37)39/h6-7,9,11-13,17-18H,1,8,10,14-16H2,2-5H3,(H,31,38)(H,30,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 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-(2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155465200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).