N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C28H21FN8O2 — CID 155310188

About N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155310188) has the molecular formula C28H21FN8O2 and a molecular weight of 520.53 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155310188
• Molecular Formula: C28H21FN8O2
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.18
• IUPAC Name: N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(F)cn4)c(C#N)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C28H21FN8O2/c1-15(2)27(38)36-20-7-4-16(5-8-20)24-22(23-25(31)34-14-35-26(23)37(24)3)17-6-9-21(18(10-17)11-30)39-28-32-12-19(29)13-33-28/h4-10,12-14H,1H2,2-3H3,(H,36,38)(H2,31,34,35)
• InChIKey: JJHUIGNTXRKXGR-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 144.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155310188) is N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(F)cn4)c(C#N)c3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is JJHUIGNTXRKXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN8O2/c1-15(2)27(38)36-20-7-4-16(5-8-20)24-22(23-25(31)34-14-35-26(23)37(24)3)17-6-9-21(18(10-17)11-30)39-28-32-12-19(29)13-33-28/h4-10,12-14H,1H2,2-3H3,(H,36,38)(H2,31,34,35).

What are the key properties of N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 520.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).