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

C27H26ClFN6O2S — CID 176888484

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

N-[4-[4-amino-5-[3-chloro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide (PubChem CID 176888484) has the molecular formula C27H26ClFN6O2S and a molecular weight of 556.08 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-chloro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-chloro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• PubChem CID: 176888484
• Molecular Formula: C27H26ClFN6O2S
• Molecular Weight: 556.08 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[4-[4-amino-5-[3-chloro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• SMILES: [2H]C([2H])([2H])n1c(-c2ccc(NC(=O)C(=C)C)cc2F)c(-c2ccc(N=S3(=O)CCCC3)c(Cl)c2)c2c(N)ncnc21
• InChI: InChI=1S/C27H26ClFN6O2S/c1-15(2)27(36)33-17-7-8-18(20(29)13-17)24-22(23-25(30)31-14-32-26(23)35(24)3)16-6-9-21(19(28)12-16)34-38(37)10-4-5-11-38/h6-9,12-14H,1,4-5,10-11H2,2-3H3,(H,33,36)(H2,30,31,32)/i3D3
• InChIKey: ODOQZIAJGSUYRJ-HPRDVNIFSA-N
• XLogP: 6.08
• TPSA: 115.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.08
LogP ≤ 5	6.08
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-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-chloro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide (CID 176888484) is N-[4-[4-amino-5-[3-chloro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-[3-chloro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide is [2H]C([2H])([2H])n1c(-c2ccc(NC(=O)C(=C)C)cc2F)c(-c2ccc(N=S3(=O)CCCC3)c(Cl)c2)c2c(N)ncnc21.

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

The InChIKey is ODOQZIAJGSUYRJ-HPRDVNIFSA-N. The full InChI is InChI=1S/C27H26ClFN6O2S/c1-15(2)27(36)33-17-7-8-18(20(29)13-17)24-22(23-25(30)31-14-32-26(23)35(24)3)16-6-9-21(19(28)12-16)34-38(37)10-4-5-11-38/h6-9,12-14H,1,4-5,10-11H2,2-3H3,(H,33,36)(H2,30,31,32)/i3D3.

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

N-[4-[4-amino-5-[3-chloro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide has a molecular weight of 556.08 g/mol, XLogP of 6.08, 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-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 176888484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).