N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H33N7O3 — CID 118514864

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118514864) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118514864
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)OCC4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H33N7O3/c1-6-27(37)31-22-16-23(26(38-5)17-24(22)35(4)13-12-34(2)3)33-29-30-11-10-21(32-29)20-18-36-14-15-39-25-9-7-8-19(20)28(25)36/h6-11,16-18H,1,12-15H2,2-5H3,(H,31,37)(H,30,32,33)
• InChIKey: VILCJZQENJKTHC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
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-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118514864) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-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-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)OCC4)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is VILCJZQENJKTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-6-27(37)31-22-16-23(26(38-5)17-24(22)35(4)13-12-34(2)3)33-29-30-11-10-21(32-29)20-18-36-14-15-39-25-9-7-8-19(20)28(25)36/h6-11,16-18H,1,12-15H2,2-5H3,(H,31,37)(H,30,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 527.63 g/mol, XLogP of 4.37, 10 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-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118514864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).