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

C28H32FN9O2 — CID 69270167

IUPAC1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)cc1
InChIInChI=1S/C28H32FN9O2/c1-30-28(39)33-21-5-3-20(4-6-21)25-34-26(37-12-14-40-15-13-37)23-17-32-38(27(23)35-25)22-8-10-36(11-9-22)18-19-2-7-24(29)31-16-19/h2-7,16-17,22H,8-15,18H2,1H3,(H2,30,33,39)
InChIKeyRPSYJDKNEKCLRS-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.45
Rot. Bonds6

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

1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 69270167) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
PubChem CID69270167
Molecular FormulaC28H32FN9O2
Molecular Weight545.62 g/mol
Exact Mass545.27
IUPAC Name1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)cc1
InChIInChI=1S/C28H32FN9O2/c1-30-28(39)33-21-5-3-20(4-6-21)25-34-26(37-12-14-40-15-13-37)23-17-32-38(27(23)35-25)22-8-10-36(11-9-22)18-19-2-7-24(29)31-16-19/h2-7,16-17,22H,8-15,18H2,1H3,(H2,30,33,39)
InChIKeyRPSYJDKNEKCLRS-UHFFFAOYSA-N
XLogP3.45
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 69270167) is 1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)cc1.
What is the InChIKey of 1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The InChIKey is RPSYJDKNEKCLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-30-28(39)33-21-5-3-20(4-6-21)25-34-26(37-12-14-40-15-13-37)23-17-32-38(27(23)35-25)22-8-10-36(11-9-22)18-19-2-7-24(29)31-16-19/h2-7,16-17,22H,8-15,18H2,1H3,(H2,30,33,39).
What are the key properties of 1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 545.62 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 69270167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).