3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C26H20F2N10O — CID 52931720

About 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 52931720) has the molecular formula C26H20F2N10O and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 52931720
• Molecular Formula: C26H20F2N10O
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3n2)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C26H20F2N10O/c1-13(16-6-7-18(27)19(28)8-16)34-26(39)22-24(32-11-17(9-29)35-22)31-10-14-2-4-15(5-3-14)20-12-33-25-21(36-20)23(30)37-38-25/h2-8,11-13H,10H2,1H3,(H,31,32)(H,34,39)(H3,30,33,37,38)/t13-/m0/s1
• InChIKey: LCMJZCDZLHJTBI-ZDUSSCGKSA-N
• XLogP: 3.65
• TPSA: 171.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 52931720) is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3n2)cc1)c1ccc(F)c(F)c1.

What is the InChIKey of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

The InChIKey is LCMJZCDZLHJTBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H20F2N10O/c1-13(16-6-7-18(27)19(28)8-16)34-26(39)22-24(32-11-17(9-29)35-22)31-10-14-2-4-15(5-3-14)20-12-33-25-21(36-20)23(30)37-38-25/h2-8,11-13H,10H2,1H3,(H,31,32)(H,34,39)(H3,30,33,37,38)/t13-/m0/s1.

What are the key properties of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 52931720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).