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

C59H69N17O6 — CID 87605579

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

1-ethyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 87605579) has the molecular formula C59H69N17O6 and a molecular weight of 1112.31 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• PubChem CID: 87605579
• Molecular Formula: C59H69N17O6
• Molecular Weight: 1112.31 g/mol
• Exact Mass: 1111.56
• IUPAC Name: 1-ethyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccc(OC)c5)CC4)c3n2)cc1
• InChI: InChI=1S/C30H34N8O4.C29H35N9O2/c1-31-30(40)33-22-8-6-20(7-9-22)26-34-27(36-14-16-42-17-15-36)25-19-32-38(28(25)35-26)23-10-12-37(13-11-23)29(39)21-4-3-5-24(18-21)41-2;1-2-31-29(39)33-23-7-5-22(6-8-23)26-34-27(37-14-16-40-17-15-37)25-19-32-38(28(25)35-26)24-9-12-36(13-10-24)20-21-4-3-11-30-18-21/h3-9,18-19,23H,10-17H2,1-2H3,(H2,31,33,40);3-8,11,18-19,24H,2,9-10,12-17,20H2,1H3,(H2,31,33,39)
• InChIKey: PJSUBSNTLOSRLZ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 240.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.31
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 87605579) is 1-ethyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

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

The canonical SMILES for 1-ethyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccc(OC)c5)CC4)c3n2)cc1.

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

The InChIKey is PJSUBSNTLOSRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4.C29H35N9O2/c1-31-30(40)33-22-8-6-20(7-9-22)26-34-27(36-14-16-42-17-15-36)25-19-32-38(28(25)35-26)23-10-12-37(13-11-23)29(39)21-4-3-5-24(18-21)41-2;1-2-31-29(39)33-23-7-5-22(6-8-23)26-34-27(37-14-16-40-17-15-37)25-19-32-38(28(25)35-26)24-9-12-36(13-10-24)20-21-4-3-11-30-18-21/h3-9,18-19,23H,10-17H2,1-2H3,(H2,31,33,40);3-8,11,18-19,24H,2,9-10,12-17,20H2,1H3,(H2,31,33,39).

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

1-ethyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 1112.31 g/mol, XLogP of 7.27, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 87605579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).