1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea

C82H91F3N20O3 — CID 160603358

About 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea

1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 160603358) has the molecular formula C82H91F3N20O3 and a molecular weight of 1461.76 g/mol. Its IUPAC name is 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 160603358
• Molecular Formula: C82H91F3N20O3
• Molecular Weight: 1461.76 g/mol
• Exact Mass: 1460.75
• IUPAC Name: 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
• SMILES: CCc1cc(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)ccc1CN1CCN(C)CC1.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CC5CCNCC5)c(C(F)(F)F)c4)cc3)cncc21
• InChI: InChI=1S/C28H33N7O.C27H27F3N6O.C27H31N7O/c1-4-20-15-24(10-7-22(20)19-35-13-11-33(2)12-14-35)32-28(36)31-23-8-5-21(6-9-23)25-16-29-18-27-26(25)17-30-34(27)3;1-36-25-16-32-14-22(23(25)15-33-36)18-2-5-20(6-3-18)34-26(37)35-21-7-4-19(24(13-21)27(28,29)30)12-17-8-10-31-11-9-17;1-19-14-23(9-6-21(19)18-34-12-10-32(2)11-13-34)31-27(35)30-22-7-4-20(5-8-22)24-15-28-17-26-25(24)16-29-33(26)3/h5-10,15-18H,4,11-14,19H2,1-3H3,(H2,31,32,36);2-7,13-17,31H,8-12H2,1H3,(H2,34,35,37);4-9,14-17H,10-13,18H2,1-3H3,(H2,30,31,35)
• InChIKey: REOHPONUJNLMJM-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 240.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.76
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (CID 160603358) is 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is CCc1cc(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)ccc1CN1CCN(C)CC1.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CC5CCNCC5)c(C(F)(F)F)c4)cc3)cncc21.

What is the InChIKey of 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?

The InChIKey is REOHPONUJNLMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O.C27H27F3N6O.C27H31N7O/c1-4-20-15-24(10-7-22(20)19-35-13-11-33(2)12-14-35)32-28(36)31-23-8-5-21(6-9-23)25-16-29-18-27-26(25)17-30-34(27)3;1-36-25-16-32-14-22(23(25)15-33-36)18-2-5-20(6-3-18)34-26(37)35-21-7-4-19(24(13-21)27(28,29)30)12-17-8-10-31-11-9-17;1-19-14-23(9-6-21(19)18-34-12-10-32(2)11-13-34)31-27(35)30-22-7-4-20(5-8-22)24-15-28-17-26-25(24)16-29-33(26)3/h5-10,15-18H,4,11-14,19H2,1-3H3,(H2,31,32,36);2-7,13-17,31H,8-12H2,1H3,(H2,34,35,37);4-9,14-17H,10-13,18H2,1-3H3,(H2,30,31,35).

What are the key properties of 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?

1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 1461.76 g/mol, XLogP of 14.76, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperidin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 160603358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).