1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)

C104H123N27O3 — CID 159201764

About 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)

1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea) (PubChem CID 159201764) has the molecular formula C104H123N27O3 and a molecular weight of 1799.31 g/mol. Its IUPAC name is 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea).

Molecular Properties

• Compound Name: 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)
• PubChem CID: 159201764
• Molecular Formula: C104H123N27O3
• Molecular Weight: 1799.31 g/mol
• Exact Mass: 1798.03
• IUPAC Name: 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)
• SMILES: CCNC(=O)NC(c1ccccc1)c1ccc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1.CN1CCN(C2CCC(n3nc(-c4ccc(C(NC(=O)Nc5ccccc5)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(C(NC(=O)Nc5ccccc5)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/2C36H41N9O.C32H41N9O/c2*1-43-20-22-44(23-21-43)29-16-18-30(19-17-29)45-35-31(34(37)38-24-39-35)33(42-45)27-14-12-26(13-15-27)32(25-8-4-2-5-9-25)41-36(46)40-28-10-6-3-7-11-28;1-3-34-32(42)37-28(22-7-5-4-6-8-22)23-9-11-24(12-10-23)29-27-30(33)35-21-36-31(27)41(38-29)26-15-13-25(14-16-26)40-19-17-39(2)18-20-40/h2*2-15,24,29-30,32H,16-23H2,1H3,(H2,37,38,39)(H2,40,41,46);4-12,21,25-26,28H,3,13-20H2,1-2H3,(H2,33,35,36)(H2,34,37,42)
• InChIKey: KPJLZCACBHCZES-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 351.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1799.31
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)?

The IUPAC name of 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea) (CID 159201764) is 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea).

What is the SMILES notation for 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)?

The canonical SMILES for 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea) is CCNC(=O)NC(c1ccccc1)c1ccc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1.CN1CCN(C2CCC(n3nc(-c4ccc(C(NC(=O)Nc5ccccc5)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(C(NC(=O)Nc5ccccc5)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)?

The InChIKey is KPJLZCACBHCZES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H41N9O.C32H41N9O/c2*1-43-20-22-44(23-21-43)29-16-18-30(19-17-29)45-35-31(34(37)38-24-39-35)33(42-45)27-14-12-26(13-15-27)32(25-8-4-2-5-9-25)41-36(46)40-28-10-6-3-7-11-28;1-3-34-32(42)37-28(22-7-5-4-6-8-22)23-9-11-24(12-10-23)29-27-30(33)35-21-36-31(27)41(38-29)26-15-13-25(14-16-26)40-19-17-39(2)18-20-40/h2*2-15,24,29-30,32H,16-23H2,1H3,(H2,37,38,39)(H2,40,41,46);4-12,21,25-26,28H,3,13-20H2,1-2H3,(H2,33,35,36)(H2,34,37,42).

What are the key properties of 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)?

1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea) has a molecular weight of 1799.31 g/mol, XLogP of 15.65, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea) is sourced from PubChem (CID 159201764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).