1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea

C63H66F3N17O5 — CID 87606159

About 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea

1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea (PubChem CID 87606159) has the molecular formula C63H66F3N17O5 and a molecular weight of 1198.33 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
• PubChem CID: 87606159
• Molecular Formula: C63H66F3N17O5
• Molecular Weight: 1198.33 g/mol
• Exact Mass: 1197.54
• IUPAC Name: 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
• SMILES: CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)c3n2)cc1.O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
• InChI: InChI=1S/C33H35N9O2.C30H31F3N8O3/c43-33(36-26-6-2-1-3-7-26)37-27-10-8-25(9-11-27)30-38-31(41-17-19-44-20-18-41)29-22-35-42(32(29)39-30)28-12-15-40(16-13-28)23-24-5-4-14-34-21-24;1-34-29(43)36-22-7-5-19(6-8-22)25-37-26(39-13-15-44-16-14-39)24-18-35-41(27(24)38-25)23-9-11-40(12-10-23)28(42)20-3-2-4-21(17-20)30(31,32)33/h1-11,14,21-22,28H,12-13,15-20,23H2,(H2,36,37,43);2-8,17-18,23H,9-16H2,1H3,(H2,34,36,43)
• InChIKey: FPFARJGSZQHKOJ-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 230.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.33
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea (CID 87606159) is 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea.

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

The canonical SMILES for 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)c3n2)cc1.O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.

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

The InChIKey is FPFARJGSZQHKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O2.C30H31F3N8O3/c43-33(36-26-6-2-1-3-7-26)37-27-10-8-25(9-11-27)30-38-31(41-17-19-44-20-18-41)29-22-35-42(32(29)39-30)28-12-15-40(16-13-28)23-24-5-4-14-34-21-24;1-34-29(43)36-22-7-5-19(6-8-22)25-37-26(39-13-15-44-16-14-39)24-18-35-41(27(24)38-25)23-9-11-40(12-10-23)28(42)20-3-2-4-21(17-20)30(31,32)33/h1-11,14,21-22,28H,12-13,15-20,23H2,(H2,36,37,43);2-8,17-18,23H,9-16H2,1H3,(H2,34,36,43).

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

1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea has a molecular weight of 1198.33 g/mol, XLogP of 9.78, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 87606159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).