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

C27H21F2N7O2 — CID 155309638

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

N-[4-[4-amino-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309638) has the molecular formula C27H21F2N7O2 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-[4-[4-amino-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309638
• Molecular Formula: C27H21F2N7O2
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-[4-[4-amino-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3cc(F)c(Oc4ncccn4)c(F)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C27H21F2N7O2/c1-14(2)26(37)35-17-7-5-15(6-8-17)22-20(21-24(30)33-13-34-25(21)36(22)3)16-11-18(28)23(19(29)12-16)38-27-31-9-4-10-32-27/h4-13H,1H2,2-3H3,(H,35,37)(H2,30,33,34)
• InChIKey: SPFKQFGQOVSLNB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	5.26
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-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309638) is N-[4-[4-amino-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3cc(F)c(Oc4ncccn4)c(F)c3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is SPFKQFGQOVSLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O2/c1-14(2)26(37)35-17-7-5-15(6-8-17)22-20(21-24(30)33-13-34-25(21)36(22)3)16-11-18(28)23(19(29)12-16)38-27-31-9-4-10-32-27/h4-13H,1H2,2-3H3,(H,35,37)(H2,30,33,34).

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

N-[4-[4-amino-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 513.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-(3,5-difluoro-4-pyrimidin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).