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

C26H27N7O2S — CID 176888451

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

N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 176888451) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 176888451
• Molecular Formula: C26H27N7O2S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(N=S4(=O)CCCC4)nc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C26H27N7O2S/c1-16(2)26(34)31-19-9-6-17(7-10-19)23-21(22-24(27)29-15-30-25(22)33(23)3)18-8-11-20(28-14-18)32-36(35)12-4-5-13-36/h6-11,14-15H,1,4-5,12-13H2,2-3H3,(H,31,34)(H2,27,29,30)
• InChIKey: NOUIVZYUAVZHSQ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 128.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 176888451) is N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(N=S4(=O)CCCC4)nc3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is NOUIVZYUAVZHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-16(2)26(34)31-19-9-6-17(7-10-19)23-21(22-24(27)29-15-30-25(22)33(23)3)18-8-11-20(28-14-18)32-36(35)12-4-5-13-36/h6-11,14-15H,1,4-5,12-13H2,2-3H3,(H,31,34)(H2,27,29,30).

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

N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 501.62 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 176888451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).