N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C31H40N8O3S — CID 121280203

About N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280203) has the molecular formula C31H40N8O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 121280203
• Molecular Formula: C31H40N8O3S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.29
• IUPAC Name: N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)N(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(CC)CC
• InChI: InChI=1S/C31H40N8O3S/c1-8-30(40)33-25-19-26(29(42-7)20-28(25)37(6)17-18-38(9-2)10-3)35-31-32-16-15-24(34-31)23-21-39(43(41)36(4)5)27-14-12-11-13-22(23)27/h8,11-16,19-21H,1,9-10,17-18H2,2-7H3,(H,33,40)(H,32,34,35)
• InChIKey: YZUYROXRRTXJNS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	4.74
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-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 121280203) is N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)N(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(CC)CC.

What is the InChIKey of N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is YZUYROXRRTXJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3S/c1-8-30(40)33-25-19-26(29(42-7)20-28(25)37(6)17-18-38(9-2)10-3)35-31-32-16-15-24(34-31)23-21-39(43(41)36(4)5)27-14-12-11-13-22(23)27/h8,11-16,19-21H,1,9-10,17-18H2,2-7H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 604.78 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(diethylamino)ethyl-methylamino]-5-[[4-(1-dimethylsulfinamoylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).