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

C27H22FN9O — CID 52931829

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

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 52931829) has the molecular formula C27H22FN9O and a molecular weight of 507.53 g/mol. Its IUPAC name is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 52931829
• Molecular Formula: C27H22FN9O
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.19
• IUPAC Name: 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C27H22FN9O/c1-15(17-6-8-20(28)9-7-17)34-27(38)23-26(33-14-21(11-29)35-23)31-12-16-2-4-18(5-3-16)19-10-22-24(30)36-37-25(22)32-13-19/h2-10,13-15H,12H2,1H3,(H,31,33)(H,34,38)(H3,30,32,36,37)/t15-/m0/s1
• InChIKey: TYALAHSIHPIMIZ-HNNXBMFYSA-N
• XLogP: 4.11
• TPSA: 158.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrazine-2-carboxamide (CID 52931829) is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1)c1ccc(F)cc1.

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

The InChIKey is TYALAHSIHPIMIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H22FN9O/c1-15(17-6-8-20(28)9-7-17)34-27(38)23-26(33-14-21(11-29)35-23)31-12-16-2-4-18(5-3-16)19-10-22-24(30)36-37-25(22)32-13-19/h2-10,13-15H,12H2,1H3,(H,31,33)(H,34,38)(H3,30,32,36,37)/t15-/m0/s1.

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

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 507.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 52931829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).