3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C28H23F2N9O — CID 122525627

About 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 122525627) has the molecular formula C28H23F2N9O and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 122525627
• Molecular Formula: C28H23F2N9O
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• SMILES: Cn1cc(-c2ccc(CNc3ncc(C#N)nc3C(=O)NCCc3ccc(F)c(F)c3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C28H23F2N9O/c1-39-14-20(23-25(32)36-15-37-27(23)39)18-5-2-17(3-6-18)12-34-26-24(38-19(11-31)13-35-26)28(40)33-9-8-16-4-7-21(29)22(30)10-16/h2-7,10,13-15H,8-9,12H2,1H3,(H,33,40)(H,34,35)(H2,32,36,37)
• InChIKey: ITOJHYBPRJSNPM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 122525627) is 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is Cn1cc(-c2ccc(CNc3ncc(C#N)nc3C(=O)NCCc3ccc(F)c(F)c3)cc2)c2c(N)ncnc21.

What is the InChIKey of 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The InChIKey is ITOJHYBPRJSNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N9O/c1-39-14-20(23-25(32)36-15-37-27(23)39)18-5-2-17(3-6-18)12-34-26-24(38-19(11-31)13-35-26)28(40)33-9-8-16-4-7-21(29)22(30)10-16/h2-7,10,13-15H,8-9,12H2,1H3,(H,33,40)(H,34,35)(H2,32,36,37).

What are the key properties of 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122525627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).