N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide

C31H31FN8O2 — CID 155308787

About N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide (PubChem CID 155308787) has the molecular formula C31H31FN8O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155308787
• Molecular Formula: C31H31FN8O2
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.26
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(CN(C)C)c1
• InChI: InChI=1S/C31H31FN8O2/c1-17(2)30(41)38-21-8-9-22(20(13-21)15-39(4)5)27-25(26-28(33)35-16-36-29(26)40(27)6)19-7-10-24(23(32)14-19)42-31-34-12-11-18(3)37-31/h7-14,16H,1,15H2,2-6H3,(H,38,41)(H2,33,35,36)
• InChIKey: PUKYAKWPCAGHOC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.49
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-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide (CID 155308787) is N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(CN(C)C)c1.

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

The InChIKey is PUKYAKWPCAGHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O2/c1-17(2)30(41)38-21-8-9-22(20(13-21)15-39(4)5)27-25(26-28(33)35-16-36-29(26)40(27)6)19-7-10-24(23(32)14-19)42-31-34-12-11-18(3)37-31/h7-14,16H,1,15H2,2-6H3,(H,38,41)(H2,33,35,36).

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

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide has a molecular weight of 566.64 g/mol, XLogP of 5.49, 8 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-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-[(dimethylamino)methyl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).