2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine

C45H40F2N14 — CID 160806724

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine (PubChem CID 160806724) has the molecular formula C45H40F2N14 and a molecular weight of 814.91 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine
• PubChem CID: 160806724
• Molecular Formula: C45H40F2N14
• Molecular Weight: 814.91 g/mol
• Exact Mass: 814.35
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine
• SMILES: Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCCCC1.Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1-c1ccccc1
• InChI: InChI=1S/C23H17FN6.C22H23FN8/c24-19-11-5-4-9-16(19)14-30-23-17(10-6-12-26-23)20(29-30)22-27-13-18(21(25)28-22)15-7-2-1-3-8-15;23-16-9-3-2-7-14(16)13-31-22-15(8-6-10-26-22)17(29-31)21-27-19(24)18(20(25)28-21)30-11-4-1-5-12-30/h1-13H,14H2,(H2,25,27,28);2-3,6-10H,1,4-5,11-13H2,(H4,24,25,27,28)
• InChIKey: SDUCYBIXYAFUAV-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 194.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.91
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine?

The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine (CID 160806724) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine.

What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine?

The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCCCC1.Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1-c1ccccc1.

What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine?

The InChIKey is SDUCYBIXYAFUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6.C22H23FN8/c24-19-11-5-4-9-16(19)14-30-23-17(10-6-12-26-23)20(29-30)22-27-13-18(21(25)28-22)15-7-2-1-3-8-15;23-16-9-3-2-7-14(16)13-31-22-15(8-6-10-26-22)17(29-31)21-27-19(24)18(20(25)28-21)30-11-4-1-5-12-30/h1-13H,14H2,(H2,25,27,28);2-3,6-10H,1,4-5,11-13H2,(H4,24,25,27,28).

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine?

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine has a molecular weight of 814.91 g/mol, XLogP of 7.56, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenylpyrimidin-4-amine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-piperidin-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 160806724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).