N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C26H36N8O6S — CID 130327597

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 130327597) has the molecular formula C26H36N8O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 130327597
• Molecular Formula: C26H36N8O6S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(OC3CN(S(C)(=O)=O)C3)c3ccn(CO)c3n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H36N8O6S/c1-7-23(36)27-19-12-20(22(39-5)13-21(19)32(4)11-10-31(2)3)28-26-29-24-18(8-9-33(24)16-35)25(30-26)40-17-14-34(15-17)41(6,37)38/h7-9,12-13,17,35H,1,10-11,14-16H2,2-6H3,(H,27,36)(H,28,29,30)
• InChIKey: LIKBOPHRCVGRML-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 154.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 130327597) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(OC3CN(S(C)(=O)=O)C3)c3ccn(CO)c3n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is LIKBOPHRCVGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O6S/c1-7-23(36)27-19-12-20(22(39-5)13-21(19)32(4)11-10-31(2)3)28-26-29-24-18(8-9-33(24)16-35)25(30-26)40-17-14-34(15-17)41(6,37)38/h7-9,12-13,17,35H,1,10-11,14-16H2,2-6H3,(H,27,36)(H,28,29,30).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 588.69 g/mol, XLogP of 1.28, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(hydroxymethyl)-4-(1-methylsulfonylazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130327597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).