4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C21H23FN6O — CID 89392835

About 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 89392835) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 89392835
• Molecular Formula: C21H23FN6O
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.19
• IUPAC Name: 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: Cc1c(-c2ncnc3[nH]c(C4=CCN(C(=O)N(C)C)CC4)cc23)ccc(F)c1N
• InChI: InChI=1S/C21H23FN6O/c1-12-14(4-5-16(22)18(12)23)19-15-10-17(26-20(15)25-11-24-19)13-6-8-28(9-7-13)21(29)27(2)3/h4-6,10-11H,7-9,23H2,1-3H3,(H,24,25,26)
• InChIKey: CYJKLMULMCOWBW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 91.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 89392835) is 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c(-c2ncnc3[nH]c(C4=CCN(C(=O)N(C)C)CC4)cc23)ccc(F)c1N.

What is the InChIKey of 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is CYJKLMULMCOWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-12-14(4-5-16(22)18(12)23)19-15-10-17(26-20(15)25-11-24-19)13-6-8-28(9-7-13)21(29)27(2)3/h4-6,10-11H,7-9,23H2,1-3H3,(H,24,25,26).

What are the key properties of 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 89392835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).