methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

C28H31FN8O3 — CID 91317445

About methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 91317445) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• PubChem CID: 91317445
• Molecular Formula: C28H31FN8O3
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)cc1
• InChI: InChI=1S/C28H31FN8O3/c1-39-28(38)32-21-5-3-20(4-6-21)25-33-26(36-12-14-40-15-13-36)23-17-31-37(27(23)34-25)22-8-10-35(11-9-22)18-19-2-7-24(29)30-16-19/h2-7,16-17,22H,8-15,18H2,1H3,(H,32,38)
• InChIKey: LOWBQWZRYPYINR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 91317445) is methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)cc1.

What is the InChIKey of methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The InChIKey is LOWBQWZRYPYINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-39-28(38)32-21-5-3-20(4-6-21)25-33-26(36-12-14-40-15-13-36)23-17-31-37(27(23)34-25)22-8-10-35(11-9-22)18-19-2-7-24(29)30-16-19/h2-7,16-17,22H,8-15,18H2,1H3,(H,32,38).

What are the key properties of methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 546.61 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 91317445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).