1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C30H35F3N8O — CID 59592733

About 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 59592733) has the molecular formula C30H35F3N8O and a molecular weight of 580.66 g/mol. Its IUPAC name is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59592733
• Molecular Formula: C30H35F3N8O
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.29
• IUPAC Name: 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cc(C(C)(C)C)nc5n[nH]c(N)c45)cc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H35F3N8O/c1-29(2,3)24-16-22(25-26(34)38-39-27(25)37-24)18-5-8-20(9-6-18)35-28(42)36-21-10-7-19(23(15-21)30(31,32)33)17-41-13-11-40(4)12-14-41/h5-10,15-16H,11-14,17H2,1-4H3,(H2,35,36,42)(H3,34,37,38,39)
• InChIKey: OXVQDJCKGNDJIZ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 115.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 59592733) is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cc(C(C)(C)C)nc5n[nH]c(N)c45)cc3)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is OXVQDJCKGNDJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O/c1-29(2,3)24-16-22(25-26(34)38-39-27(25)37-24)18-5-8-20(9-6-18)35-28(42)36-21-10-7-19(23(15-21)30(31,32)33)17-41-13-11-40(4)12-14-41/h5-10,15-16H,11-14,17H2,1-4H3,(H2,35,36,42)(H3,34,37,38,39).

What are the key properties of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 580.66 g/mol, XLogP of 5.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59592733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).