3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C29H25F2N9O — CID 75964254

About 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 75964254) has the molecular formula C29H25F2N9O and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 75964254
• Molecular Formula: C29H25F2N9O
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.22
• IUPAC Name: 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• SMILES: CC(NC(=O)c1nc(C#N)cnc1NC(C)c1ccc(-c2cn(C)c3ncnc(N)c23)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H25F2N9O/c1-15(17-4-6-18(7-5-17)21-13-40(3)28-24(21)26(33)35-14-36-28)37-27-25(39-20(11-32)12-34-27)29(41)38-16(2)19-8-9-22(30)23(31)10-19/h4-10,12-16H,1-3H3,(H,34,37)(H,38,41)(H2,33,35,36)
• InChIKey: QXGQBVUXJWGCKY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 75964254) is 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is CC(NC(=O)c1nc(C#N)cnc1NC(C)c1ccc(-c2cn(C)c3ncnc(N)c23)cc1)c1ccc(F)c(F)c1.

What is the InChIKey of 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The InChIKey is QXGQBVUXJWGCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N9O/c1-15(17-4-6-18(7-5-17)21-13-40(3)28-24(21)26(33)35-14-36-28)37-27-25(39-20(11-32)12-34-27)29(41)38-16(2)19-8-9-22(30)23(31)10-19/h4-10,12-16H,1-3H3,(H,34,37)(H,38,41)(H2,33,35,36).

What are the key properties of 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 553.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 75964254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).