1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone

C28H34N8O2 — CID 134393328

IUPAC1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(cnn3CC3CCOCC3)n2)CC1
InChIInChI=1S/C28H34N8O2/c1-19(23-15-22-5-3-4-6-24(22)29-16-23)31-27-26-25(17-30-36(26)18-21-7-13-38-14-8-21)32-28(33-27)35-11-9-34(10-12-35)20(2)37/h3-6,15-17,19,21H,7-14,18H2,1-2H3,(H,31,32,33)/t19-/m1/s1
InChIKeyIQLHZWQMEUXSTF-LJQANCHMSA-N
MW514.63 g/mol
LogP3.64
Rot. Bonds6

About 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 134393328) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID134393328
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Name1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(cnn3CC3CCOCC3)n2)CC1
InChIInChI=1S/C28H34N8O2/c1-19(23-15-22-5-3-4-6-24(22)29-16-23)31-27-26-25(17-30-36(26)18-21-7-13-38-14-8-21)32-28(33-27)35-11-9-34(10-12-35)20(2)37/h3-6,15-17,19,21H,7-14,18H2,1-2H3,(H,31,32,33)/t19-/m1/s1
InChIKeyIQLHZWQMEUXSTF-LJQANCHMSA-N
XLogP3.64
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 134393328) is 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(cnn3CC3CCOCC3)n2)CC1.
What is the InChIKey of 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is IQLHZWQMEUXSTF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-19(23-15-22-5-3-4-6-24(22)29-16-23)31-27-26-25(17-30-36(26)18-21-7-13-38-14-8-21)32-28(33-27)35-11-9-34(10-12-35)20(2)37/h3-6,15-17,19,21H,7-14,18H2,1-2H3,(H,31,32,33)/t19-/m1/s1.
What are the key properties of 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 514.63 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134393328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).