2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine

C49H55F6N15 — CID 142858426

About 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine

2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 142858426) has the molecular formula C49H55F6N15 and a molecular weight of 968.07 g/mol. Its IUPAC name is 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
• PubChem CID: 142858426
• Molecular Formula: C49H55F6N15
• Molecular Weight: 968.07 g/mol
• Exact Mass: 967.47
• IUPAC Name: 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
• SMILES: CCN(CC)CCCc1cc(/N=C(\N)c2cccnc2N)nc(-c2ccccc2C(F)(F)F)n1.CN1CCN(CCCc2cc(Nc3[nH]nc4ncccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
• InChI: InChI=1S/C25H27F3N8.C24H28F3N7/c1-35-12-14-36(15-13-35)11-5-6-17-16-21(32-24-19-8-4-10-29-22(19)33-34-24)31-23(30-17)18-7-2-3-9-20(18)25(26,27)28;1-3-34(4-2)14-8-9-16-15-20(32-22(29)18-11-7-13-30-21(18)28)33-23(31-16)17-10-5-6-12-19(17)24(25,26)27/h2-4,7-10,16H,5-6,11-15H2,1H3,(H2,29,30,31,32,33,34);5-7,10-13,15H,3-4,8-9,14H2,1-2H3,(H2,28,30)(H2,29,31,32,33)
• InChIKey: MRQQQSYXMNBCCT-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 192.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.07
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?

The IUPAC name of 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 142858426) is 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.

What is the SMILES notation for 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?

The canonical SMILES for 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is CCN(CC)CCCc1cc(/N=C(\N)c2cccnc2N)nc(-c2ccccc2C(F)(F)F)n1.CN1CCN(CCCc2cc(Nc3[nH]nc4ncccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1.

What is the InChIKey of 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?

The InChIKey is MRQQQSYXMNBCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8.C24H28F3N7/c1-35-12-14-36(15-13-35)11-5-6-17-16-21(32-24-19-8-4-10-29-22(19)33-34-24)31-23(30-17)18-7-2-3-9-20(18)25(26,27)28;1-3-34(4-2)14-8-9-16-15-20(32-22(29)18-11-7-13-30-21(18)28)33-23(31-16)17-10-5-6-12-19(17)24(25,26)27/h2-4,7-10,16H,5-6,11-15H2,1H3,(H2,29,30,31,32,33,34);5-7,10-13,15H,3-4,8-9,14H2,1-2H3,(H2,28,30)(H2,29,31,32,33).

What are the key properties of 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?

2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 968.07 g/mol, XLogP of 8.81, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N'-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyridine-3-carboximidamide;N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 142858426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).