N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C24H34ClN7O4S — CID 144945516

About N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 144945516) has the molecular formula C24H34ClN7O4S and a molecular weight of 552.10 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 144945516
• Molecular Formula: C24H34ClN7O4S
• Molecular Weight: 552.10 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OC3CCN(S(C)=O)C3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C24H34ClN7O4S/c1-7-22(33)27-18-12-19(21(35-5)13-20(18)31(4)11-10-30(2)3)28-24-26-14-17(25)23(29-24)36-16-8-9-32(15-16)37(6)34/h7,12-14,16H,1,8-11,15H2,2-6H3,(H,27,33)(H,26,28,29)
• InChIKey: ZHDPRRSHGBESIQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.10
LogP ≤ 5	2.75
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-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 144945516) is N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OC3CCN(S(C)=O)C3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ZHDPRRSHGBESIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN7O4S/c1-7-22(33)27-18-12-19(21(35-5)13-20(18)31(4)11-10-30(2)3)28-24-26-14-17(25)23(29-24)36-16-8-9-32(15-16)37(6)34/h7,12-14,16H,1,8-11,15H2,2-6H3,(H,27,33)(H,26,28,29).

What are the key properties of N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 552.10 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 144945516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).