5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one

C28H28N8O2 — CID 171714560

IUPAC5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one
SMILESC[C@@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C28H28N8O2/c1-17(36-27-24(26(29)31-16-32-27)25(34-36)20-11-21(37)13-30-12-20)22-14-33-35(15-18-7-3-2-4-8-18)28(38)23(22)19-9-5-6-10-19/h2-4,7-8,11-14,16-17,19,37H,5-6,9-10,15H2,1H3,(H2,29,31,32)/t17-/m0/s1
InChIKeyDRNLTPZVKYHLED-KRWDZBQOSA-N
MW508.59 g/mol
LogP4.05
Rot. Bonds6

About 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one

5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one (PubChem CID 171714560) has the molecular formula C28H28N8O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one.

Molecular Properties

Compound Name5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one
PubChem CID171714560
Molecular FormulaC28H28N8O2
Molecular Weight508.59 g/mol
Exact Mass508.23
IUPAC Name5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one
SMILESC[C@@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C28H28N8O2/c1-17(36-27-24(26(29)31-16-32-27)25(34-36)20-11-21(37)13-30-12-20)22-14-33-35(15-18-7-3-2-4-8-18)28(38)23(22)19-9-5-6-10-19/h2-4,7-8,11-14,16-17,19,37H,5-6,9-10,15H2,1H3,(H2,29,31,32)/t17-/m0/s1
InChIKeyDRNLTPZVKYHLED-KRWDZBQOSA-N
XLogP4.05
TPSA137.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one?
The IUPAC name of 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one (CID 171714560) is 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one.
What is the SMILES notation for 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one?
The canonical SMILES for 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one is C[C@@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21.
What is the InChIKey of 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one?
The InChIKey is DRNLTPZVKYHLED-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28N8O2/c1-17(36-27-24(26(29)31-16-32-27)25(34-36)20-11-21(37)13-30-12-20)22-14-33-35(15-18-7-3-2-4-8-18)28(38)23(22)19-9-5-6-10-19/h2-4,7-8,11-14,16-17,19,37H,5-6,9-10,15H2,1H3,(H2,29,31,32)/t17-/m0/s1.
What are the key properties of 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one?
5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one has a molecular weight of 508.59 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one is sourced from PubChem (CID 171714560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).