N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane

C32H40N8O3 — CID 145316839

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane (PubChem CID 145316839) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane
• PubChem CID: 145316839
• Molecular Formula: C32H40N8O3
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.32
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCNC4=O)n2)c(OC)cc1N(C)CCN(C)C.CC
• InChI: InChI=1S/C30H34N8O3.C2H6/c1-6-26(39)33-21-17-22(25(41-5)18-24(21)37(4)16-15-36(2)3)35-30-32-12-11-20(34-30)27-19-9-7-8-10-23(19)38-14-13-31-29(40)28(27)38;1-2/h6-12,17-18H,1,13-16H2,2-5H3,(H,31,40)(H,33,39)(H,32,34,35);1-2H3
• InChIKey: WVUALWIHEFWFDV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 116.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
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-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane (CID 145316839) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane is C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCNC4=O)n2)c(OC)cc1N(C)CCN(C)C.CC.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane?

The InChIKey is WVUALWIHEFWFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3.C2H6/c1-6-26(39)33-21-17-22(25(41-5)18-24(21)37(4)16-15-36(2)3)35-30-32-12-11-20(34-30)27-19-9-7-8-10-23(19)38-14-13-31-29(40)28(27)38;1-2/h6-12,17-18H,1,13-16H2,2-5H3,(H,31,40)(H,33,39)(H,32,34,35);1-2H3.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane has a molecular weight of 584.73 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 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-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane is sourced from PubChem (CID 145316839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).