N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide

C31H34N8O2 — CID 159932292

About N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide

N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide (PubChem CID 159932292) has the molecular formula C31H34N8O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
• PubChem CID: 159932292
• Molecular Formula: C31H34N8O2
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.28
• IUPAC Name: N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3c4n(c5ccccc35)CCOC4)n2)c(C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H34N8O2/c1-6-28(40)34-24-16-23(20(2)15-26(24)38(5)12-11-37(3)4)35-31-33-18-21(17-32)30(36-31)29-22-9-7-8-10-25(22)39-13-14-41-19-27(29)39/h6-10,15-16,18H,1,11-14,19H2,2-5H3,(H,34,40)(H,33,35,36)
• InChIKey: NZUHOBXFICUPHH-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
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-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide (CID 159932292) is N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3c4n(c5ccccc35)CCOC4)n2)c(C)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?

The InChIKey is NZUHOBXFICUPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2/c1-6-28(40)34-24-16-23(20(2)15-26(24)38(5)12-11-37(3)4)35-31-33-18-21(17-32)30(36-31)29-22-9-7-8-10-25(22)39-13-14-41-19-27(29)39/h6-10,15-16,18H,1,11-14,19H2,2-5H3,(H,34,40)(H,33,35,36).

What are the key properties of N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?

N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide has a molecular weight of 550.67 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 159932292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).