[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C28H32N8O2 — CID 25197239

IUPAC[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C28H32N8O2/c29-28(37)31-22-8-6-21(7-9-22)25-32-26(35-14-16-38-17-15-35)24-18-30-36(27(24)33-25)23-10-12-34(13-11-23)19-20-4-2-1-3-5-20/h1-9,18,23H,10-17,19H2,(H3,29,31,37)
InChIKeyNNBQPBRMABHXMF-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.66
Rot. Bonds6

About [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 25197239) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID25197239
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C28H32N8O2/c29-28(37)31-22-8-6-21(7-9-22)25-32-26(35-14-16-38-17-15-35)24-18-30-36(27(24)33-25)23-10-12-34(13-11-23)19-20-4-2-1-3-5-20/h1-9,18,23H,10-17,19H2,(H3,29,31,37)
InChIKeyNNBQPBRMABHXMF-UHFFFAOYSA-N
XLogP3.66
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 25197239) is [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1.
What is the InChIKey of [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is NNBQPBRMABHXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c29-28(37)31-22-8-6-21(7-9-22)25-32-26(35-14-16-38-17-15-35)24-18-30-36(27(24)33-25)23-10-12-34(13-11-23)19-20-4-2-1-3-5-20/h1-9,18,23H,10-17,19H2,(H3,29,31,37).
What are the key properties of [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 512.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 25197239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).