1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C29H33F2N9O2 — CID 87605848

About 1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 87605848) has the molecular formula C29H33F2N9O2 and a molecular weight of 577.64 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 87605848
• Molecular Formula: C29H33F2N9O2
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.27
• IUPAC Name: 1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: O=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1F
• InChI: InChI=1S/C29H33F2N9O2/c30-7-9-33-29(41)35-25-4-3-21(16-24(25)31)26-36-27(39-12-14-42-15-13-39)23-18-34-40(28(23)37-26)22-5-10-38(11-6-22)19-20-2-1-8-32-17-20/h1-4,8,16-18,22H,5-7,9-15,19H2,(H2,33,35,41)
• InChIKey: DCSRYRURJMVDCQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 87605848) is 1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

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

The canonical SMILES for 1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is O=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1F.

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

The InChIKey is DCSRYRURJMVDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N9O2/c30-7-9-33-29(41)35-25-4-3-21(16-24(25)31)26-36-27(39-12-14-42-15-13-39)23-18-34-40(28(23)37-26)22-5-10-38(11-6-22)19-20-2-1-8-32-17-20/h1-4,8,16-18,22H,5-7,9-15,19H2,(H2,33,35,41).

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

1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 577.64 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 87605848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).