1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C26H35FN6O3 — CID 91189612

IUPAC1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOCC(C)n1cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2c1O
InChIInChI=1S/C26H35FN6O3/c1-17(16-36-5)33-15-21-22(24(33)35)28-25(32-12-10-31(11-13-32)18(2)34)29-23(21)30-26(3,4)14-19-6-8-20(27)9-7-19/h6-9,15,17,35H,10-14,16H2,1-5H3,(H,28,29,30)
InChIKeyQMOQSWIFKPJADK-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.59
Rot. Bonds8

About 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91189612) has the molecular formula C26H35FN6O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID91189612
Molecular FormulaC26H35FN6O3
Molecular Weight498.60 g/mol
Exact Mass498.28
IUPAC Name1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOCC(C)n1cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2c1O
InChIInChI=1S/C26H35FN6O3/c1-17(16-36-5)33-15-21-22(24(33)35)28-25(32-12-10-31(11-13-32)18(2)34)29-23(21)30-26(3,4)14-19-6-8-20(27)9-7-19/h6-9,15,17,35H,10-14,16H2,1-5H3,(H,28,29,30)
InChIKeyQMOQSWIFKPJADK-UHFFFAOYSA-N
XLogP3.59
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 91189612) is 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is COCC(C)n1cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2c1O.
What is the InChIKey of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is QMOQSWIFKPJADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3/c1-17(16-36-5)33-15-21-22(24(33)35)28-25(32-12-10-31(11-13-32)18(2)34)29-23(21)30-26(3,4)14-19-6-8-20(27)9-7-19/h6-9,15,17,35H,10-14,16H2,1-5H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 498.60 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91189612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).