1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C58H67N17O6 — CID 87606326

About 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 87606326) has the molecular formula C58H67N17O6 and a molecular weight of 1098.29 g/mol. Its IUPAC name is 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 87606326
• Molecular Formula: C58H67N17O6
• Molecular Weight: 1098.29 g/mol
• Exact Mass: 1097.55
• IUPAC Name: 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccccc5OC)CC4)c3n2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccn5)CC4)c3n2)cc1
• InChI: InChI=1S/C30H34N8O4.C28H33N9O2/c1-31-30(40)33-21-9-7-20(8-10-21)26-34-27(36-15-17-42-18-16-36)24-19-32-38(28(24)35-26)22-11-13-37(14-12-22)29(39)23-5-3-4-6-25(23)41-2;1-29-28(38)32-21-7-5-20(6-8-21)25-33-26(36-14-16-39-17-15-36)24-18-31-37(27(24)34-25)23-9-12-35(13-10-23)19-22-4-2-3-11-30-22/h3-10,19,22H,11-18H2,1-2H3,(H2,31,33,40);2-8,11,18,23H,9-10,12-17,19H2,1H3,(H2,29,32,38)
• InChIKey: JZKRELSGXJGUDI-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 240.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.29
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 87606326) is 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccccc5OC)CC4)c3n2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccn5)CC4)c3n2)cc1.

What is the InChIKey of 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is JZKRELSGXJGUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4.C28H33N9O2/c1-31-30(40)33-21-9-7-20(8-10-21)26-34-27(36-15-17-42-18-16-36)24-19-32-38(28(24)35-26)22-11-13-37(14-12-22)29(39)23-5-3-4-6-25(23)41-2;1-29-28(38)32-21-7-5-20(6-8-21)25-33-26(36-14-16-39-17-15-36)24-18-31-37(27(24)34-25)23-9-12-35(13-10-23)19-22-4-2-3-11-30-22/h3-10,19,22H,11-18H2,1-2H3,(H2,31,33,40);2-8,11,18,23H,9-10,12-17,19H2,1H3,(H2,29,32,38).

What are the key properties of 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 1098.29 g/mol, XLogP of 6.88, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 87606326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).