[4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid

C29H29F2N7O4 — CID 69272576

About [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid

[4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid (PubChem CID 69272576) has the molecular formula C29H29F2N7O4 and a molecular weight of 577.59 g/mol. Its IUPAC name is [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid
• PubChem CID: 69272576
• Molecular Formula: C29H29F2N7O4
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.22
• IUPAC Name: [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccc(F)cc5F)CC4)c3n2)cc1
• InChI: InChI=1S/C29H29F2N7O4/c1-35(29(40)41)20-5-2-18(3-6-20)25-33-26(36-12-14-42-15-13-36)23-17-32-38(27(23)34-25)21-8-10-37(11-9-21)28(39)22-7-4-19(30)16-24(22)31/h2-7,16-17,21H,8-15H2,1H3,(H,40,41)
• InChIKey: WBYZZOONJGVQHJ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid?

The IUPAC name of [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid (CID 69272576) is [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid.

What is the SMILES notation for [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid?

The canonical SMILES for [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccc(F)cc5F)CC4)c3n2)cc1.

What is the InChIKey of [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid?

The InChIKey is WBYZZOONJGVQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O4/c1-35(29(40)41)20-5-2-18(3-6-20)25-33-26(36-12-14-42-15-13-36)23-17-32-38(27(23)34-25)21-8-10-37(11-9-21)28(39)22-7-4-19(30)16-24(22)31/h2-7,16-17,21H,8-15H2,1H3,(H,40,41).

What are the key properties of [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid?

[4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid has a molecular weight of 577.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 69272576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).