N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide

C26H24Cl2N6O2S — CID 176888473

About N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide (PubChem CID 176888473) has the molecular formula C26H24Cl2N6O2S and a molecular weight of 558.51 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide
• PubChem CID: 176888473
• Molecular Formula: C26H24Cl2N6O2S
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.12
• IUPAC Name: N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide
• SMILES: [2H]C([2H])([2H])n1c(-c2ccc(NC(=O)C(=C)C)cc2Cl)c(-c2ccc(N=S3(=O)CCC3)c(Cl)c2)c2c(N)ncnc21
• InChI: InChI=1S/C26H24Cl2N6O2S/c1-14(2)26(35)32-16-6-7-17(18(27)12-16)23-21(22-24(29)30-13-31-25(22)34(23)3)15-5-8-20(19(28)11-15)33-37(36)9-4-10-37/h5-8,11-13H,1,4,9-10H2,2-3H3,(H,32,35)(H2,29,30,31)/i3D3
• InChIKey: CCDUGFKFDIENGU-HPRDVNIFSA-N
• XLogP: 6.21
• TPSA: 115.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide (CID 176888473) is N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide is [2H]C([2H])([2H])n1c(-c2ccc(NC(=O)C(=C)C)cc2Cl)c(-c2ccc(N=S3(=O)CCC3)c(Cl)c2)c2c(N)ncnc21.

What is the InChIKey of N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

The InChIKey is CCDUGFKFDIENGU-HPRDVNIFSA-N. The full InChI is InChI=1S/C26H24Cl2N6O2S/c1-14(2)26(35)32-16-6-7-17(18(27)12-16)23-21(22-24(29)30-13-31-25(22)34(23)3)15-5-8-20(19(28)11-15)33-37(36)9-4-10-37/h5-8,11-13H,1,4,9-10H2,2-3H3,(H,32,35)(H2,29,30,31)/i3D3.

What are the key properties of N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide has a molecular weight of 558.51 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 176888473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).